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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:19:15 UTC

Update Date

2021-09-26 22:55:17 UTC

HMDB ID

HMDB0246291

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(4-Fluorophenyl)piperidin-4-ol

Description

4-(4-Fluorophenyl)piperidin-4-ol, also known as N-acetyl-3,7-dihydroxyphenoxazine, 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 4-(4-Fluorophenyl)piperidin-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(4-fluorophenyl)piperidin-4-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(4-Fluorophenyl)piperidin-4-ol 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

HMDB0246291
     RDKit          3D
4-(4-Fluorophenyl)piperidin-4-ol
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7431   -0.5277   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.0078   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    0.0445   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    1.2284   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.2384   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    0.0460   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    0.0206   -0.3048 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.1621   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -1.1249   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.2967   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.0894   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.0460    0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -1.2507    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.9231    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.3528   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    2.1793   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    2.1684   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -2.0744   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -2.0945   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.0572   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.7221    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    1.0874   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    2.0004   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.1291    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -1.6286   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.9736    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.8298    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -0.3121    1.6318 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

  Mrv1652309112101192D          

 14 15  0  0  0  0            999 V2000
    1.0416   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    1.7728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246291

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14FNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

> <INCHI_KEY>
QXWRXWPNHLIZBV-UHFFFAOYSA-N

> <FORMULA>
C11H14FNO

> <MOLECULAR_WEIGHT>
195.237

> <EXACT_MASS>
195.105942238

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.77023973590981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.9161248883333333

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.96931759000443

> <JCHEM_PKA_STRONGEST_BASIC>
9.401594413644478

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
53.136300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246291
     RDKit          3D
4-(4-Fluorophenyl)piperidin-4-ol
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7431   -0.5277   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.0078   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    0.0445   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    1.2284   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.2384   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    0.0460   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    0.0206   -0.3048 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.1621   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -1.1249   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.2967   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.0894   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.0460    0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -1.2507    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.9231    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.3528   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    2.1793   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    2.1684   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -2.0744   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -2.0945   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.0572   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.7221    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    1.0874   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    2.0004   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.1291    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -1.6286   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.9736    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.8298    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -0.3121    1.6318 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                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.944  -2.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.611  -5.210   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.723  -4.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.723  -2.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.611  -2.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.112  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.651  -0.716   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.374   0.643   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.558   1.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.019   1.896   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.704   0.536   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0      -2.281   3.309   0.000  0.00  0.00           F+0
HETATM   14  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7   14                                             
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                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0246291
HETATM    1  O1  UNL     1       0.743  -0.528  -1.563  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.395  -0.008  -0.266  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.042   0.045  -0.255  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.755   1.228  -0.321  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.156   1.238  -0.336  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.850   0.046  -0.284  1.00  0.00           C  
HETATM    7  F1  UNL     1      -5.204   0.021  -0.305  1.00  0.00           F  
HETATM    8  C6  UNL     1      -3.149  -1.162  -0.220  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.771  -1.125  -0.207  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.122   1.297  -0.178  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.579   1.089  -0.508  1.00  0.00           C  
HETATM   12  N1  UNL     1       3.176  -0.046   0.100  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.417  -1.251   0.117  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.049  -0.923   0.755  1.00  0.00           C  
HETATM   15  H1  UNL     1       0.232  -1.353  -1.676  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.281   2.179  -0.371  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.705   2.168  -0.393  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.713  -2.074  -0.178  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.296  -2.095  -0.143  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.767   2.057  -0.898  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.051   1.722   0.850  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.662   1.087  -1.625  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.102   2.000  -0.150  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.717   0.129   0.959  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.198  -1.629  -0.889  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.916  -1.974   0.751  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.479  -1.830   0.988  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.316  -0.312   1.632  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

HMDB0246291
     RDKit          3D
4-(4-Fluorophenyl)piperidin-4-ol
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7431   -0.5277   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.0078   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    0.0445   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    1.2284   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.2384   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    0.0460   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    0.0206   -0.3048 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.1621   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -1.1249   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.2967   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.0894   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -0.0460    0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -1.2507    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.9231    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.3528   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    2.1793   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    2.1684   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -2.0744   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -2.0945   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.0572   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.7221    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    1.0874   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    2.0004   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.1291    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -1.6286   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.9736    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.8298    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165   -0.3121    1.6318 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetyl-3,7-dihydroxyphenoxazine	HMDB

Chemical Formula

C₁₁H₁₄FNO

Average Molecular Weight

195.237

Monoisotopic Molecular Weight

195.105942238

IUPAC Name

4-(4-fluorophenyl)piperidin-4-ol

Traditional Name

4-(4-fluorophenyl)piperidin-4-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H14FNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

InChI Key

QXWRXWPNHLIZBV-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
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Secondary amine
Secondary aliphatic amine
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
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

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	1.08	ALOGPS
logP	0.92	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	9.4	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	53.14 m³·mol⁻¹	ChemAxon
Polarizability	19.77 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]+	143.244	30932474
DeepCCS	[M-H]-	140.371	30932474
DeepCCS	[M-2H]-	176.668	30932474
DeepCCS	[M+Na]+	152.206	30932474
AllCCS	[M+H]+	143.6	32859911
AllCCS	[M+H-H2O]+	139.3	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	147.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Fluorophenyl)piperidin-4-ol	OC1(CCNCC1)C1=CC=C(F)C=C1	2828.8	Standard polar	33892256
4-(4-Fluorophenyl)piperidin-4-ol	OC1(CCNCC1)C1=CC=C(F)C=C1	1633.8	Standard non polar	33892256
4-(4-Fluorophenyl)piperidin-4-ol	OC1(CCNCC1)C1=CC=C(F)C=C1	1604.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Fluorophenyl)piperidin-4-ol,2TMS,isomer #1	C[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C)CC1	1760.4	Semi standard non polar	33892256
4-(4-Fluorophenyl)piperidin-4-ol,2TMS,isomer #1	C[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C)CC1	1888.7	Standard non polar	33892256
4-(4-Fluorophenyl)piperidin-4-ol,2TMS,isomer #1	C[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C)CC1	2055.8	Standard polar	33892256
4-(4-Fluorophenyl)piperidin-4-ol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C(C)(C)C)CC1	2249.7	Semi standard non polar	33892256
4-(4-Fluorophenyl)piperidin-4-ol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C(C)(C)C)CC1	2329.4	Standard non polar	33892256
4-(4-Fluorophenyl)piperidin-4-ol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(C2=CC=C(F)C=C2)CCN([Si](C)(C)C(C)(C)C)CC1	2278.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dl-6900000000-ae316587596f979915af	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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-Fluorophenyl)piperidin-4-ol 10V, Positive-QTOF	splash10-004j-0900000000-da0a6702a9e131bb5d5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 20V, Positive-QTOF	splash10-0f92-1900000000-f0f7190660b904bbc99f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 40V, Positive-QTOF	splash10-0fdk-2900000000-37b4598cb8a43efb9e7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 10V, Negative-QTOF	splash10-0006-1900000000-0ee830dd6e51bc7f9651	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 20V, Negative-QTOF	splash10-004l-0900000000-699d4f66fcf453e4169a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)piperidin-4-ol 40V, Negative-QTOF	splash10-000i-1900000000-e53cac502d948a09c3f8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

69906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77497

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 4-(4-Fluorophenyl)piperidin-4-ol (HMDB0246291)

MOL for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

3D MOL for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

3D SDF for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

3D-SDF for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

PDB for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

3D PDB for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

SMILES for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

INCHI for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

Structure for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

3D Structure for HMDB0246291 (4-(4-Fluorophenyl)piperidin-4-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra