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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:01:11 UTC

Update Date

2021-09-26 22:54:45 UTC

HMDB ID

HMDB0245975

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(1-Propyl-3-piperidinyl)phenol

Description

3-(1-propylpiperidin-3-yl)phenol belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review very few articles have been published on 3-(1-propylpiperidin-3-yl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(1-propyl-3-piperidinyl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(1-Propyl-3-piperidinyl)phenol 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

HMDB0256740
     RDKit          3D
Preclamol
 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.3346    0.9638   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.7619    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.9295    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.0168    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.3611    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -2.0787    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.8965   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.4614   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    0.0190   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.4695   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.9310   -1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143    0.9327   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    0.4790    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.5103    1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0245    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.4746   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -0.0046   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4784   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.5656   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.2334    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    1.5497    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    1.9555    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    0.9019    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -1.4758    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.9244   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.8282    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -3.1817    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.4953   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -2.3863   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -0.3776   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.4837   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    1.2872   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    1.2899   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    0.8493    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.3304    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.7812    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.4141   -0.6193 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16  4  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
M  END


  Mrv1533004241523112D          

 16 17  0  0  0  0            999 V2000
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -1.4289   -4.9500    0.0000 O   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  1  0  0  0  0
  5  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
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245975

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1CCCC(C1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3

> <INCHI_KEY>
HTSNFXAICLXZMA-UHFFFAOYSA-N

> <FORMULA>
C14H21NO

> <MOLECULAR_WEIGHT>
219.328

> <EXACT_MASS>
219.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.614919440128308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-propylpiperidin-3-yl)phenol

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.670920007270443

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.280097835928096

> <JCHEM_PKA_STRONGEST_BASIC>
9.203672120722283

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
67.95020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-propylpiperidin-3-yl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256740
     RDKit          3D
Preclamol
 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.3346    0.9638   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.7619    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.9295    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.0168    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.3611    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -2.0787    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.8965   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.4614   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    0.0190   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.4695   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.9310   -1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143    0.9327   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    0.4790    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.5103    1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0245    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.4746   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -0.0046   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4784   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.5656   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.2334    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    1.5497    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    1.9555    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    0.9019    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -1.4758    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.9244   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.8282    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -3.1817    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.4953   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -2.3863   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -0.3776   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.4837   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    1.2872   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    1.2899   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    0.8493    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.3304    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.7812    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.4141   -0.6193 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16  4  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0245975
HETATM    1  C1  UNL     1      -4.653   1.705   0.827  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.666   1.108  -0.158  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.474   0.608   0.621  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.486   0.044  -0.249  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.815  -1.174  -0.894  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.924  -2.336  -0.525  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.532  -2.024  -0.479  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.776  -0.551  -0.616  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.128  -0.120  -0.193  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.603  -0.313   1.097  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.859   0.083   1.482  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.698   0.690   0.594  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.260   0.896  -0.695  1.00  0.00           C  
HETATM   14  O1  UNL     1       5.110   1.511  -1.602  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.987   0.493  -1.081  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.205   0.116   0.363  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.811   0.984   1.630  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.608   1.977   0.376  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.191   2.610   1.273  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.140   0.288  -0.698  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.306   1.909  -0.847  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.990   1.489   1.124  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.764  -0.171   1.360  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.847  -1.471  -0.587  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.825  -1.078  -2.007  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.309  -2.831   0.390  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.080  -3.109  -1.336  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.887  -2.300   0.558  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.147  -2.638  -1.171  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.577  -0.245  -1.659  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.905  -0.800   1.774  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.163  -0.097   2.496  1.00  0.00           H  
HETATM   33  H17 UNL     1       5.713   1.018   0.874  1.00  0.00           H  
HETATM   34  H18 UNL     1       5.164   2.488  -1.758  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.635   0.647  -2.080  1.00  0.00           H  
HETATM   36  H20 UNL     1       0.167   1.125   0.526  1.00  0.00           H  
HETATM   37  H21 UNL     1      -0.218  -0.530   1.270  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   16
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   16   30
CONECT    9   10   10   15
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   33
CONECT   13   14   15   15
CONECT   14   34
CONECT   15   35
CONECT   16   36   37
END

HMDB0256740
     RDKit          3D
Preclamol
 37 38  0  0  0  0  0  0  0  0999 V2000
   -4.3346    0.9638   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.7619    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.9295    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.0168    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -1.3611    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -2.0787    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.8965   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.4614   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    0.0190   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.4695   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.9310   -1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143    0.9327   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    0.4790    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.5103    1.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0245    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.4746   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -0.0046   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4784   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.5656   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -0.2334    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    1.5497    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    1.9555    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    0.9019    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -1.4758    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.9244   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.8282    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -3.1817    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.4953   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -2.3863   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -0.3776   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.4837   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    1.2872   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    1.2899   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    0.8493    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.3304    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.7812    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.4141   -0.6193 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16  4  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Preclamol	MeSH, HMDB
3-(3-Hydroxyphenyl)-N-N-propylpiperidine	MeSH, HMDB
N-N-Propyl-3-(3-hydroxyphenyl)piperidine	MeSH, HMDB
N-N-Propyl-3-(3-hydroxyphenyl)piperidine, S-(-)-isomer	MeSH, HMDB
N-N-Propyl-3-(3-hydroxyphenyl)piperidine, (+-)-isomer	MeSH, HMDB
N-N-Propyl-3(N-hydroxyphenyl)piperidine	MeSH, HMDB
N-N-Propyl-3-(3-hydroxyphenyl)piperidine, R-(+)-isomer	MeSH, HMDB

Chemical Formula

C₁₄H₂₁NO

Average Molecular Weight

219.328

Monoisotopic Molecular Weight

219.1623143

IUPAC Name

3-(1-propylpiperidin-3-yl)phenol

Traditional Name

3-(1-propylpiperidin-3-yl)phenol

CAS Registry Number

Not Available

SMILES

CCCN1CCCC(C1)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3

InChI Key

HTSNFXAICLXZMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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)

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	3.37	ALOGPS
logP	2.67	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.95 m³·mol⁻¹	ChemAxon
Polarizability	26.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.594	30932474
DeepCCS	[M-H]-	148.236	30932474
DeepCCS	[M-2H]-	182.814	30932474
DeepCCS	[M+Na]+	158.458	30932474
AllCCS	[M+H]+	151.1	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.9	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	159.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(1-Propyl-3-piperidinyl)phenol,1TMS,isomer #1	CCCN1CCCC(C2=CC=CC(O[Si](C)(C)C)=C2)C1	1858.7	Semi standard non polar	33892256
3-(1-Propyl-3-piperidinyl)phenol,1TMS,isomer #1	CCCN1CCCC(C2=CC=CC(O[Si](C)(C)C)=C2)C1	1951.8	Standard non polar	33892256
3-(1-Propyl-3-piperidinyl)phenol,1TMS,isomer #1	CCCN1CCCC(C2=CC=CC(O[Si](C)(C)C)=C2)C1	2395.0	Standard polar	33892256
3-(1-Propyl-3-piperidinyl)phenol,1TBDMS,isomer #1	CCCN1CCCC(C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C1	2113.9	Semi standard non polar	33892256
3-(1-Propyl-3-piperidinyl)phenol,1TBDMS,isomer #1	CCCN1CCCC(C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C1	2209.9	Standard non polar	33892256
3-(1-Propyl-3-piperidinyl)phenol,1TBDMS,isomer #1	CCCN1CCCC(C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C1	2540.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1-Propyl-3-piperidinyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-2900000000-df7e41fb8c88c897c0e0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1-Propyl-3-piperidinyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1-Propyl-3-piperidinyl)phenol 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 - 3-(1-Propyl-3-piperidinyl)phenol 10V, Positive-QTOF	splash10-00di-0090000000-3b5168678fafda050f98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1-Propyl-3-piperidinyl)phenol 20V, Positive-QTOF	splash10-00di-2490000000-141fbbfa41efb3312912	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1-Propyl-3-piperidinyl)phenol 40V, Positive-QTOF	splash10-014i-9400000000-b110334a895ff986a642	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1-Propyl-3-piperidinyl)phenol 10V, Negative-QTOF	splash10-014i-0090000000-43bcafbc0aca47ac8249	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1-Propyl-3-piperidinyl)phenol 20V, Negative-QTOF	splash10-014i-0190000000-2ba63f6a5126450f51ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1-Propyl-3-piperidinyl)phenol 40V, Negative-QTOF	splash10-0159-2900000000-ab1b0f5971725aad17be	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

50067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55445

PDB ID

Not Available

ChEBI ID

125440

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 3-(1-Propyl-3-piperidinyl)phenol (HMDB0245975)

MOL for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

3D MOL for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

3D SDF for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

3D-SDF for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

PDB for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

3D PDB for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

SMILES for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

INCHI for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

Structure for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

3D Structure for HMDB0245975 (3-(1-Propyl-3-piperidinyl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra