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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:30 UTC

Update Date

2021-09-26 22:52:08 UTC

HMDB ID

HMDB0244414

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester

Description

1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester, also known as 1-(benzhydryloxyethyl)piperidino-4-ethylacetate, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[2-(benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester 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


  Mrv1652309102123342D          

 28 30  0  0  0  0            999 V2000
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0244414
     RDKit          3D
1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester
 59 61  0  0  0  0  0  0  0  0999 V2000
    8.8420   -0.2655    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -0.5844   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    0.0350   -1.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -0.1505   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -0.9418    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.5984   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.3389   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.1920   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.0744    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.2818    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.5466    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.0978    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -0.3764    1.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.2225    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -0.7409   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -1.9089    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.7897   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -2.5369   -2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -1.3751   -2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -0.5040   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092    1.0535    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    2.2971    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888    3.1037    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175    2.6683    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    1.4239    2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299    0.6208    2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -1.2547   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.1104   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    0.2607    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    0.3791    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -1.2467    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351   -0.1409   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2971   -1.6739   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    0.4295   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    1.6801   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.7328    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    2.2155   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    0.6501   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    1.5469    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.6275   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.1105   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -1.6481    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.9799    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -0.6909    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    0.8708    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501   -2.1241    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -3.6911   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -3.1843   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -1.1460   -3.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.4165   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    2.6731   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960    4.0747    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997    3.2901    2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104    1.0851    3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.3426    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -1.2610   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -2.2584   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.6617   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -1.5526    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  1  0
 28  7  1  0
 20 15  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
M  END


  Mrv1652309102123342D          

 28 30  0  0  0  0            999 V2000
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244414

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO3/c1-2-27-23(26)19-20-13-15-25(16-14-20)17-18-28-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,2,13-19H2,1H3

> <INCHI_KEY>
LRPAEWGHKZNZQS-UHFFFAOYSA-N

> <FORMULA>
C24H31NO3

> <MOLECULAR_WEIGHT>
381.516

> <EXACT_MASS>
381.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.92902214244732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{1-[2-(diphenylmethoxy)ethyl]piperidin-4-yl}acetate

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.416321400666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.739117448826933

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
112.40170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl {1-[2-(diphenylmethoxy)ethyl]piperidin-4-yl}acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244414
     RDKit          3D
1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester
 59 61  0  0  0  0  0  0  0  0999 V2000
    8.8420   -0.2655    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -0.5844   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    0.0350   -1.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -0.1505   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -0.9418    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.5984   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.3389   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.1920   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.0744    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.2818    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.5466    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.0978    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -0.3764    1.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.2225    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -0.7409   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -1.9089    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.7897   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -2.5369   -2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -1.3751   -2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -0.5040   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092    1.0535    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    2.2971    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888    3.1037    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175    2.6683    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    1.4239    2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299    0.6208    2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -1.2547   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.1104   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    0.2607    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    0.3791    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -1.2467    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351   -0.1409   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2971   -1.6739   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    0.4295   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    1.6801   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.7328    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    2.2155   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    0.6501   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    1.5469    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.6275   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.1105   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -1.6481    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.9799    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -0.6909    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    0.8708    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501   -2.1241    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -3.6911   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -3.1843   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -1.1460   -3.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.4165   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    2.6731   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960    4.0747    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997    3.2901    2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104    1.0851    3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.3426    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -1.2610   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -2.2584   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.6617   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -1.5526    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  1  0
 28  7  1  0
 20 15  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   16   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0244414
HETATM    1  C1  UNL     1       8.842  -0.266   0.166  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.299  -0.584  -1.213  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.073   0.035  -1.463  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.916  -0.151  -0.734  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.949  -0.942   0.242  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.716   0.598  -1.156  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.519   0.339  -0.314  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.375   1.192  -0.889  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.213   1.074   0.072  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.826  -0.282   0.179  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.574  -0.547   0.287  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.197  -0.098   1.552  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.538  -0.376   1.598  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.333   0.222   0.660  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.993  -0.741  -0.259  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.583  -1.909   0.176  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.194  -2.790  -0.695  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.240  -2.537  -2.041  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.658  -1.375  -2.506  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.050  -0.504  -1.615  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.409   1.053   1.272  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.686   2.297   0.747  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.689   3.104   1.300  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.418   2.668   2.381  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.135   1.424   2.900  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.130   0.621   2.341  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.602  -1.255  -0.499  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.090  -1.110  -0.273  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.819   0.261   0.127  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.165   0.379   0.751  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.037  -1.247   0.667  1.00  0.00           H  
HETATM   32  H4  UNL     1       9.035  -0.141  -1.947  1.00  0.00           H  
HETATM   33  H5  UNL     1       8.297  -1.674  -1.427  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.507   0.429  -2.241  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.963   1.680  -1.053  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.692   0.733   0.709  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.695   2.215  -1.074  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.058   0.650  -1.822  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.452   1.547   1.057  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.362   1.628  -0.427  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.077  -0.110  -0.595  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.709  -1.648   0.182  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.071   0.980   1.770  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.723  -0.691   2.387  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.679   0.871   0.026  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.550  -2.124   1.253  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.645  -3.691  -0.321  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.701  -3.184  -2.766  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.678  -1.146  -3.558  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.585   0.416  -1.963  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.133   2.673  -0.103  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.896   4.075   0.881  1.00  0.00           H  
HETATM   53  H25 UNL     1      -7.200   3.290   2.818  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.710   1.085   3.749  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.950  -0.343   2.788  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.354  -1.261  -1.586  1.00  0.00           H  
HETATM   57  H29 UNL     1       1.317  -2.258  -0.122  1.00  0.00           H  
HETATM   58  H30 UNL     1       3.608  -1.662  -1.080  1.00  0.00           H  
HETATM   59  H31 UNL     1       3.353  -1.553   0.706  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   34   35
CONECT    7    8   28   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   27
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14
CONECT   14   15   21   45
CONECT   15   16   16   20
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   48
CONECT   19   20   20   49
CONECT   20   50
CONECT   21   22   22   26
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   53
CONECT   25   26   26   54
CONECT   26   55
CONECT   27   28   56   57
CONECT   28   58   59
END

HMDB0244414
     RDKit          3D
1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester
 59 61  0  0  0  0  0  0  0  0999 V2000
    8.8420   -0.2655    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -0.5844   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    0.0350   -1.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -0.1505   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -0.9418    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.5984   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.3389   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.1920   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.0744    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.2818    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.5466    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.0978    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -0.3764    1.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.2225    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -0.7409   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -1.9089    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.7897   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -2.5369   -2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -1.3751   -2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -0.5040   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092    1.0535    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    2.2971    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888    3.1037    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175    2.6683    2.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    1.4239    2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299    0.6208    2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -1.2547   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.1104   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    0.2607    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    0.3791    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -1.2467    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351   -0.1409   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2971   -1.6739   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    0.4295   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    1.6801   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.7328    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    2.2155   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    0.6501   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    1.5469    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.6275   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.1105   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -1.6481    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.9799    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -0.6909    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    0.8708    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501   -2.1241    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -3.6911   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -3.1843   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -1.1460   -3.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.4165   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    2.6731   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960    4.0747    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997    3.2901    2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104    1.0851    3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.3426    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -1.2610   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -2.2584   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.6617   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -1.5526    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  6  7  1  0
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  1 30  1  0
  1 31  1  0
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  2 33  1  0
  6 34  1  0
  6 35  1  0
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 27 57  1  0
 28 58  1  0
 28 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetate ethyl ester	Generator
1-(Benzhydryloxyethyl)piperidino-4-ethylacetate	HMDB

Chemical Formula

C₂₄H₃₁NO₃

Average Molecular Weight

381.516

Monoisotopic Molecular Weight

381.230393862

IUPAC Name

ethyl 2-{1-[2-(diphenylmethoxy)ethyl]piperidin-4-yl}acetate

Traditional Name

ethyl {1-[2-(diphenylmethoxy)ethyl]piperidin-4-yl}acetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C24H31NO3/c1-2-27-23(26)19-20-13-15-25(16-14-20)17-18-28-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,2,13-19H2,1H3

InChI Key

LRPAEWGHKZNZQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzylether
Piperidine
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	4.59	ALOGPS
logP	4.42	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	112.4 m³·mol⁻¹	ChemAxon
Polarizability	43.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.238	30932474
DeepCCS	[M-H]-	187.602	30932474
DeepCCS	[M-2H]-	222.556	30932474
DeepCCS	[M+Na]+	198.847	30932474
AllCCS	[M+H]+	195.5	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	196.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester	CCOC(=O)CC1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1	3525.3	Standard polar	33892256
1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester	CCOC(=O)CC1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1	2828.1	Standard non polar	33892256
1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester	CCOC(=O)CC1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1	2860.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1902000000-f64f96a4584d8654ef01	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester 10V, Positive-QTOF	splash10-014i-0904000000-6a7e95546b396d59a80e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester 20V, Positive-QTOF	splash10-0159-0519000000-b0a91d4feea9787f433a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester 40V, Positive-QTOF	splash10-014i-0900000000-a40c0f14d66c898e3d79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester 10V, Negative-QTOF	splash10-001i-0009000000-3bc304d07a75e2dede8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester 20V, Negative-QTOF	splash10-001r-0809000000-25dc120f06be17384e44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester 40V, Negative-QTOF	splash10-05x0-0910000000-f6017d067eec5bfa7f19	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

169251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

195140

PDB ID

Not Available

ChEBI ID

Not Available

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 1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester (HMDB0244414)

MOL for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D MOL for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D SDF for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D-SDF for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

PDB for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D PDB for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

SMILES for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

INCHI for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

Structure for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

3D Structure for HMDB0244414 (1-[2-(Benzhydryloxy)ethyl]piperidine-4-acetic acid ethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra