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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:06:14 UTC

Update Date

2019-07-23 07:15:20 UTC

HMDB ID

HMDB0060902

Secondary Accession Numbers

HMDB60902

Metabolite Identification

Common Name

4-(4-chlorophenyl)-4-hydroxypiperidine

Description

4-(4-chlorophenyl)-4-hydroxypiperidine, also known as 4-CPPO, 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. It is in the butyrophenone class of antipsychotic medications and has pharmacological effects similar to the phenothiazines. 4-(4-chlorophenyl)-4-hydroxypiperidine is a metabolite of haloperidol. 4-(4-chlorophenyl)-4-hydroxypiperidine is a very strong basic compound (based on its pKa). Haloperidol is an older antipsychotic used in the treatment of schizophrenia and acute psychotic states and delirium. Haloperidol is a typical antipsychotic.

Structure

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

HMDB0060902
     RDKit          3D
4-(4-chlorophenyl)-4-hydroxypiperidine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.4524   -1.2792    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.2482    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.0338    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.2172    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    1.4176    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    0.4324   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.7255   -0.4641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -0.7565   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -0.9443   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    0.9315    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.4341    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.3252   -0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.8413   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.6901   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.8750    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.9853    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    2.3511    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -1.5309   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.8886   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    1.7808    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    1.1855    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.1003    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.5812    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    0.1006   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -1.0059   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -1.6817   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.7292   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    0.0312   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
  9  3  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
M  END


  Mrv0541 07091309062D          

 14 15  0  0  0  0            999 V2000
   -0.9345    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.5326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060902

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1(CCNCC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

> <INCHI_KEY>
LZAYOZUFUAMFLD-UHFFFAOYSA-N

> <FORMULA>
C11H14ClNO

> <MOLECULAR_WEIGHT>
211.688

> <EXACT_MASS>
211.076391782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.221416836086462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)piperidin-4-ol

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.3774676283333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.965810743796887

> <JCHEM_PKA_STRONGEST_BASIC>
9.391823509141396

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
57.7247

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chlorophenyl)piperidin-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060902
     RDKit          3D
4-(4-chlorophenyl)-4-hydroxypiperidine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.4524   -1.2792    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.2482    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.0338    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.2172    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    1.4176    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    0.4324   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.7255   -0.4641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -0.7565   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -0.9443   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    0.9315    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.4341    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.3252   -0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.8413   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.6901   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.8750    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.9853    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    2.3511    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -1.5309   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.8886   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    1.7808    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    1.1855    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.1003    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.5812    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    0.1006   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -1.0059   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -1.6817   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.7292   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    0.0312   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
  9  3  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -1.744   0.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.412   0.878   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.744   2.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.412   2.418   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.617  -1.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.262  -2.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.340  -2.846   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.985  -4.098   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.078   0.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.078   3.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.078  -1.432   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -3.078   4.728   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0      -4.524  -4.152   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -1.801  -0.571   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9    1    2   11                                                  
CONECT   10    3    4   12                                                  
CONECT   11    5    6    9   14                                             
CONECT   12   10                                                            
CONECT   13    7    8                                                       
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0060902
HETATM    1  O1  UNL     1      -0.452  -1.279   1.133  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.362  -0.248   0.159  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.072   0.034   0.014  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.662   1.217   0.413  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.015   1.418   0.262  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.806   0.432  -0.295  1.00  0.00           C  
HETATM    7 CL1  UNL     1       5.526   0.725  -0.464  1.00  0.00          CL  
HETATM    8  C6  UNL     1       3.243  -0.757  -0.703  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.883  -0.944  -0.544  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.114   0.932   0.733  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.554   0.434   0.914  1.00  0.00           C  
HETATM   12  N1  UNL     1      -3.106   0.325  -0.426  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.478  -0.841  -1.037  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.973  -0.690  -1.117  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.469  -0.875   2.049  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.056   1.985   0.844  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.499   2.351   0.574  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.851  -1.531  -1.142  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.458  -1.889  -0.867  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.137   1.781   0.020  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.732   1.186   1.726  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.128   1.100   1.573  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.561  -0.581   1.374  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.141   0.101  -0.378  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.854  -1.006  -2.060  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.690  -1.682  -0.350  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.588  -1.729  -1.341  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.732   0.031  -1.907  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3   10   14
CONECT    3    4    4    9
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7    8
CONECT    8    9    9   18
CONECT    9   19
CONECT   10   11   20   21
CONECT   11   12   22   23
CONECT   12   13   24
CONECT   13   14   25   26
CONECT   14   27   28
END

HMDB0060902
     RDKit          3D
4-(4-chlorophenyl)-4-hydroxypiperidine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.4524   -1.2792    1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.2482    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.0338    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.2172    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    1.4176    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    0.4324   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.7255   -0.4641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -0.7565   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -0.9443   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    0.9315    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    0.4341    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.3252   -0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.8413   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.6901   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.8750    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.9853    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    2.3511    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -1.5309   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.8886   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    1.7808    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    1.1855    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.1003    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.5812    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    0.1006   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -1.0059   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -1.6817   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.7292   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    0.0312   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
  9  3  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4'-Chlorophenyl)-4-piperidinol	HMDB
4-CPPO	HMDB
HCL OF 4-(4'-Chlorophenyl)-4-piperidinol	HMDB
4-(4-Chlorophenyl)-4-hydroxypiperidine	MeSH

Chemical Formula

C₁₁H₁₄ClNO

Average Molecular Weight

211.688

Monoisotopic Molecular Weight

211.076391782

IUPAC Name

4-(4-chlorophenyl)piperidin-4-ol

Traditional Name

4-(4-chlorophenyl)piperidin-4-ol

CAS Registry Number

Not Available

SMILES

OC1(CCNCC1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

InChI Key

LZAYOZUFUAMFLD-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
Chlorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Secondary amine
Secondary aliphatic amine
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060902)
Liver (HMDB: HMDB0060902)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060902)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060902)

Cellular substructure

Cytoplasm (HMDB: HMDB0060902)

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
Water Solubility	1.26 g/L	ALOGPS
logP	1.82	ALOGPS
logP	1.38	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.72 m³·mol⁻¹	ChemAxon
Polarizability	22.22 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]+	143.519	30932474
DeepCCS	[M-H]-	140.667	30932474
DeepCCS	[M-2H]-	176.827	30932474
DeepCCS	[M+Na]+	152.362	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	150.0	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	148.7	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-chlorophenyl)-4-hydroxypiperidine	OC1(CCNCC1)C1=CC=C(Cl)C=C1	2456.6	Standard polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine	OC1(CCNCC1)C1=CC=C(Cl)C=C1	1825.1	Standard non polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine	OC1(CCNCC1)C1=CC=C(Cl)C=C1	1834.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(4-chlorophenyl)-4-hydroxypiperidine,1TMS,isomer #1	C[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCNCC1	1825.1	Semi standard non polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine,1TMS,isomer #2	C[Si](C)(C)N1CCC(O)(C2=CC=C(Cl)C=C2)CC1	1959.3	Semi standard non polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine,2TMS,isomer #1	C[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCN([Si](C)(C)C)CC1	1946.0	Semi standard non polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine,2TMS,isomer #1	C[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCN([Si](C)(C)C)CC1	2039.4	Standard non polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine,2TMS,isomer #1	C[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCN([Si](C)(C)C)CC1	2300.9	Standard polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCNCC1	2069.1	Semi standard non polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCC(O)(C2=CC=C(Cl)C=C2)CC1	2218.3	Semi standard non polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCN([Si](C)(C)C(C)(C)C)CC1	2431.7	Semi standard non polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCN([Si](C)(C)C(C)(C)C)CC1	2506.9	Standard non polar	33892256
4-(4-chlorophenyl)-4-hydroxypiperidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2=CC=C(Cl)C=C2)CCN([Si](C)(C)C(C)(C)C)CC1	2524.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine EI-B (Non-derivatized)	splash10-052f-9400000000-5958c2e8aa283789e161	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine EI-B (Non-derivatized)	splash10-052f-9400000000-5958c2e8aa283789e161	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-7900000000-c95e892ebee768e25bd7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9750000000-7b8e4e49a99c60714cd5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 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 - 4-(4-chlorophenyl)-4-hydroxypiperidine 10V, Positive-QTOF	splash10-01ox-0970000000-5fcb13002dd132f70c1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 20V, Positive-QTOF	splash10-01ox-3940000000-a3d6f6302e652bb00822	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 40V, Positive-QTOF	splash10-0a5c-9700000000-1ba1fad6dc2bb8f72d94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 10V, Negative-QTOF	splash10-03di-0290000000-be9280d8a1a2e2ea2027	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 20V, Negative-QTOF	splash10-03di-3890000000-302b4b057a9009642bc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 40V, Negative-QTOF	splash10-03k9-6900000000-a8610fe6ece9f56ae4d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 10V, Positive-QTOF	splash10-01ox-0970000000-aac2f9206a393eb46a40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 20V, Positive-QTOF	splash10-03xu-1940000000-e1c38d61c6ea3b593ff1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 40V, Positive-QTOF	splash10-03dr-1900000000-6247ae622f98bb01297c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 10V, Negative-QTOF	splash10-03di-1090000000-2b240f39959ae1c8f505	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 20V, Negative-QTOF	splash10-01ox-2960000000-cab59a7f489df7fc9b91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-chlorophenyl)-4-hydroxypiperidine 40V, Negative-QTOF	splash10-0ue9-4900000000-a351d543534730ba03b8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38282

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

Not Available

Showing metabocard for 4-(4-chlorophenyl)-4-hydroxypiperidine (HMDB0060902)

MOL for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

3D MOL for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

3D SDF for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

3D-SDF for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

PDB for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

3D PDB for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

SMILES for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

INCHI for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

Structure for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

3D Structure for HMDB0060902 (4-(4-chlorophenyl)-4-hydroxypiperidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra