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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:05:28 UTC

Update Date

2021-09-26 23:12:19 UTC

HMDB ID

HMDB0256570

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pipamperone

Description

Pipamperone, also known as floropipamide or R 3345, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a small amount of articles have been published on Pipamperone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pipamperone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pipamperone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1572010291514132D          

 27 29  0  0  0  0            999 V2000
    2.5305    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -2.0495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
  7  8  1  0  0  0  0
  1 19  1  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
 10 12  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25  1  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

HMDB0256570
     RDKit          3D
Pipamperone
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.5177   -2.3165   -0.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -2.0357   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -2.8337   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.8236   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -0.0656    0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    0.4784   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075    0.5930   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    1.1700    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    1.8345    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.7571    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -0.0938   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.5342   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -0.3545    0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -0.4451   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.8899    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    1.0165   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.0890    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.6950    1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.0748    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -0.7937    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -0.8029    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    0.0353   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201    0.0432   -0.2857 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    0.9036   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.9210   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.6418    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.3755    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -2.3769   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -2.4760   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -0.1160   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    1.4847   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4349   -0.4155   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290    1.2869   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938    2.0015    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854    0.4205    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.3215    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    2.5823    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    0.1227    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    1.1830    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    0.7392   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7739   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    1.4149   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    0.9067   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -0.7798   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.2137    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.1606    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    1.7203   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.8074   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    2.0928    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439   -1.4788    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -1.4808    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    1.5684   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    1.6247   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -2.1888    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -2.2563   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -2.3266    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -0.6185    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 27  4  1  0
 10  5  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
M  END

  Mrv1572010291514132D          

 27 29  0  0  0  0            999 V2000
    2.5305    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -2.0495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
  7  8  1  0  0  0  0
  1 19  1  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
 10 12  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25  1  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256570

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)

> <INCHI_KEY>
AXKPFOAXAHJUAG-UHFFFAOYSA-N

> <FORMULA>
C21H30FN3O2

> <MOLECULAR_WEIGHT>
375.488

> <EXACT_MASS>
375.232205381

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.162114202913244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.8671278030000003

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.585749698238395

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.944502557092552

> <JCHEM_PKA_STRONGEST_BASIC>
8.686663639074895

> <JCHEM_POLAR_SURFACE_AREA>
66.64000000000001

> <JCHEM_REFRACTIVITY>
105.10029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256570
     RDKit          3D
Pipamperone
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.5177   -2.3165   -0.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -2.0357   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -2.8337   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.8236   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -0.0656    0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    0.4784   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075    0.5930   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    1.1700    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    1.8345    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.7571    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -0.0938   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.5342   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -0.3545    0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -0.4451   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.8899    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    1.0165   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.0890    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.6950    1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.0748    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -0.7937    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -0.8029    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    0.0353   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201    0.0432   -0.2857 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    0.9036   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.9210   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.6418    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.3755    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -2.3769   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -2.4760   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -0.1160   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    1.4847   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4349   -0.4155   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290    1.2869   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938    2.0015    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854    0.4205    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.3215    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    2.5823    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    0.1227    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    1.1830    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    0.7392   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7739   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    1.4149   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    0.9067   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -0.7798   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.2137    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.1606    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    1.7203   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.8074   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    2.0928    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439   -1.4788    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -1.4808    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    1.5684   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    1.6247   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -2.1888    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -2.2563   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -2.3266    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -0.6185    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 27  4  1  0
 10  5  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
M  END

HEADER    PROTEIN                                 29-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-OCT-15         0                                  
HETATM    1  C   UNK     0       4.724   0.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.396   1.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.991   0.781   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.991  -0.781   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.396  -1.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.724  -0.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.664  -1.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.664  -0.781   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.069  -1.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.396  -0.781   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.724  -1.562   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.396   0.781   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.051  -0.781   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.456  -1.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.456  -3.123   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.051  -3.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.724  -3.123   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      -8.784  -3.826   0.000  0.00  0.00           F+0
HETATM   19  N   UNK     0       6.051   1.562   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.456   0.781   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.784   1.562   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.784   3.123   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.456   3.904   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.051   3.123   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.504  -0.546   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.066  -0.546   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       4.724  -1.874   0.000  0.00  0.00           O+0
CONECT    1    6   19    2   25                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    7    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   13   17   10                                                  
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15                                                            
CONECT   19    1   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   26    1   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0256570
HETATM    1  N1  UNL     1      -4.518  -2.316  -0.973  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.145  -2.036  -0.956  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.348  -2.834  -1.560  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.627  -0.824  -0.241  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.747  -0.066   0.200  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.583   0.478  -0.818  1.00  0.00           C  
HETATM    7  C4  UNL     1      -6.008   0.593  -0.289  1.00  0.00           C  
HETATM    8  C5  UNL     1      -6.033   1.170   1.101  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.694   1.835   1.351  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.598   0.757   1.336  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.736  -0.094  -1.209  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.522   0.534  -0.606  1.00  0.00           C  
HETATM   13  N3  UNL     1       0.218  -0.354   0.250  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.618  -0.445  -0.098  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.230   0.890   0.218  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.683   1.016  -0.082  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.535   0.089   0.676  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.020  -0.695   1.543  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.966   0.075   0.426  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.759  -0.794   1.133  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.123  -0.803   0.892  1.00  0.00           C  
HETATM   22  C17 UNL     1       8.692   0.035  -0.034  1.00  0.00           C  
HETATM   23  F1  UNL     1      10.020   0.043  -0.286  1.00  0.00           F  
HETATM   24  C18 UNL     1       7.882   0.904  -0.737  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.513   0.921  -0.504  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.422  -1.642   0.386  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.811  -1.376   0.908  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.073  -2.377  -0.075  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.042  -2.476  -1.859  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.629  -0.116  -1.746  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.200   1.485  -1.119  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.435  -0.415  -0.287  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.529   1.287  -0.982  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.794   2.001   1.163  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.285   0.421   1.883  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.668   2.322   2.345  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.543   2.582   0.572  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.843   0.123   2.242  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.619   1.183   1.539  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.297   0.739  -1.733  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.429  -0.774  -2.049  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.814   1.415  -0.005  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.107   0.907  -1.433  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.789  -0.780  -1.122  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.046  -1.214   0.569  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.083   1.161   1.299  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.684   1.720  -0.322  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.898   0.807  -1.174  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.972   2.093   0.115  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.344  -1.479   1.880  1.00  0.00           H  
HETATM   51  H24 UNL     1       8.746  -1.481   1.442  1.00  0.00           H  
HETATM   52  H25 UNL     1       8.306   1.568  -1.467  1.00  0.00           H  
HETATM   53  H26 UNL     1       5.913   1.625  -1.084  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.147  -2.189   1.179  1.00  0.00           H  
HETATM   55  H28 UNL     1      -0.365  -2.256  -0.510  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.241  -2.327   1.296  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.697  -0.619   1.716  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    4
CONECT    4    5   11   27
CONECT    5    6   10
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   26
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   18   19
CONECT   19   20   20   25
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   23   24
CONECT   24   25   25   52
CONECT   25   53
CONECT   26   27   54   55
CONECT   27   56   57
END

HMDB0256570
     RDKit          3D
Pipamperone
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.5177   -2.3165   -0.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -2.0357   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -2.8337   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.8236   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -0.0656    0.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    0.4784   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075    0.5930   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330    1.1700    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    1.8345    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.7571    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -0.0938   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.5342   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -0.3545    0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -0.4451   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.8899    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    1.0165   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.0890    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.6950    1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.0748    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -0.7937    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231   -0.8029    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    0.0353   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201    0.0432   -0.2857 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    0.9036   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.9210   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.6418    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.3755    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -2.3769   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -2.4760   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -0.1160   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    1.4847   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4349   -0.4155   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5290    1.2869   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938    2.0015    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854    0.4205    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    2.3215    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    2.5823    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    0.1227    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    1.1830    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    0.7392   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.7739   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    1.4149   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    0.9067   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -0.7798   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.2137    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.1606    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    1.7203   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.8074   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    2.0928    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439   -1.4788    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -1.4808    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    1.5684   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    1.6247   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -2.1888    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -2.2563   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -2.3266    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -0.6185    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 27  4  1  0
 10  5  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1'-(3-(p-Fluorobenzoyl)propyl)-(1,4'-bipiperidine)-4'-carboxamide	ChEBI
Floropipamide	ChEBI
p-Fluoro-gamma-(4-piperidino-4-carbamoylpiperidino)butyrophenone	ChEBI
Pipamperona	ChEBI
Pipamperonum	ChEBI
R 3345	ChEBI
R-3345	ChEBI
p-Fluoro-g-(4-piperidino-4-carbamoylpiperidino)butyrophenone	Generator
p-Fluoro-γ-(4-piperidino-4-carbamoylpiperidino)butyrophenone	Generator
Pipamperon-neuraxpharm	MeSH
Pipamperone dihydrochloride	MeSH
Dipiperon	MeSH
1'-(3-(4-Fluorobenzoyl)propyl)-(1,4'-bipiperidine) -4'-carboxamide	MeSH
Pipamperone	MeSH

Chemical Formula

C₂₁H₃₀FN₃O₂

Average Molecular Weight

375.488

Monoisotopic Molecular Weight

375.232205381

IUPAC Name

1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide

Traditional Name

1'-[4-(4-fluorophenyl)-4-oxobutyl]-[1,4'-bipiperidine]-4'-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1

InChI Identifier

InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)

InChI Key

AXKPFOAXAHJUAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Phenylbutylamine
Piperidinecarboxamide
Benzoyl
Aryl alkyl ketone
Fluorobenzene
4-aminopiperidine
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Gamma-aminoketone
Benzenoid
Piperidine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Carboximidic acid derivative
Carboximidic acid
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organonitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:78549 )
tertiary amino compound (CHEBI:78549 )
monocarboxylic acid amide (CHEBI:78549 )
aromatic ketone (CHEBI:78549 )
bipiperidines (CHEBI:78549 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.32	ALOGPS
logP	1.87	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	15.94	ChemAxon
pKa (Strongest Basic)	8.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.1 m³·mol⁻¹	ChemAxon
Polarizability	41.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.198	30932474
DeepCCS	[M-H]-	188.84	30932474
DeepCCS	[M-2H]-	223.088	30932474
DeepCCS	[M+Na]+	198.401	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.8	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipamperone	NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1	2868.6	Standard polar	33892256
Pipamperone	NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1	3124.9	Standard non polar	33892256
Pipamperone	NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1	3119.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pipamperone,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	2965.3	Semi standard non polar	33892256
Pipamperone,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	2974.5	Standard non polar	33892256
Pipamperone,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3974.6	Standard polar	33892256
Pipamperone,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C	3046.8	Semi standard non polar	33892256
Pipamperone,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C	3102.1	Standard non polar	33892256
Pipamperone,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C	3772.0	Standard polar	33892256
Pipamperone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3173.6	Semi standard non polar	33892256
Pipamperone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3203.4	Standard non polar	33892256
Pipamperone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	4046.2	Standard polar	33892256
Pipamperone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C(C)(C)C	3485.0	Semi standard non polar	33892256
Pipamperone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C(C)(C)C	3502.7	Standard non polar	33892256
Pipamperone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1(N2CCCCC2)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)[Si](C)(C)C(C)(C)C	3864.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pipamperone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-4923000000-2f032c3f04c2cfc8b56a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipamperone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipamperone 10V, Positive-QTOF	splash10-004i-0009000000-b24b74710c800f933c9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipamperone 20V, Positive-QTOF	splash10-004i-0149000000-4b2bf2043d3686cfd67c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipamperone 40V, Positive-QTOF	splash10-014i-0900000000-d249c3b2e081b0f8d1d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipamperone 30V, Positive-QTOF	splash10-014i-0930000000-c9989afa74a3d6c64771	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipamperone 10V, Positive-QTOF	splash10-004i-0009000000-ade76ff7f43340173824	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pipamperone 50V, Positive-QTOF	splash10-00xr-0900000000-bceccdb5c4996e316f69	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipamperone 10V, Positive-QTOF	splash10-004i-0019000000-01785c506e654b01e5d5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipamperone 20V, Positive-QTOF	splash10-001i-0539000000-0e714c123c776ef6184a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipamperone 40V, Positive-QTOF	splash10-014i-3931000000-f6b407f8d14163e33286	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipamperone 10V, Negative-QTOF	splash10-00di-0009000000-b7ac76ac5136eaab2e2d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipamperone 20V, Negative-QTOF	splash10-00di-2129000000-3b035881c70c86748f02	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipamperone 40V, Negative-QTOF	splash10-00kg-9843000000-d9f0aadeb40a9d04d962	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09286

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pipamperone

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

78549

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pipamperone (HMDB0256570)

MOL for HMDB0256570 (Pipamperone)

3D MOL for HMDB0256570 (Pipamperone)

3D SDF for HMDB0256570 (Pipamperone)

3D-SDF for HMDB0256570 (Pipamperone)

PDB for HMDB0256570 (Pipamperone)

3D PDB for HMDB0256570 (Pipamperone)

SMILES for HMDB0256570 (Pipamperone)

INCHI for HMDB0256570 (Pipamperone)

Structure for HMDB0256570 (Pipamperone)

3D Structure for HMDB0256570 (Pipamperone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra