Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:54:04 UTC

Update Date

2021-09-26 23:00:12 UTC

HMDB ID

HMDB0249389

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine

Description

4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 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)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 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

HMDB0249389
     RDKit          3D
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.6709    2.2269    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    1.2554    1.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.5305    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    0.6865    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -0.0758   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.0558   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -0.7369   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.4806   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.4223   -2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.0584   -2.6638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.4962   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -1.7598   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.8482   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.2835    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.3705    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    1.4145    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    2.3997    2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    3.4451    3.2014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    2.2710    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    1.2496    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -0.9831   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -1.1441   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -0.3996   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649   -0.5414   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    2.0837    3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    3.2245    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    2.2261    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    1.4047    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -1.8152   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.6941   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    0.5297   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -2.4680   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.1337   -3.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.0327   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -0.8104   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -2.4962   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -2.8211   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -1.6370    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.4545    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -0.3832    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.4875    3.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    3.0116    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.1732   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.5753   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -1.8545   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902   -1.2078   -0.6100 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  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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 13  8  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
M  END

  Mrv1652309112105542D          

 24 26  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    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 N   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   -1.2375    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
    0.7145    2.0625    0.0000 F   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  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
 12 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
 11 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
 20 23  1  0  0  0  0
  4 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249389

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(OCC2CNCCC2C2=CC=C(F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FNO3/c1-23-19-10-16(6-7-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3

> <INCHI_KEY>
DTXXMQRFTUCBHG-UHFFFAOYSA-N

> <FORMULA>
C19H22FNO3

> <MOLECULAR_WEIGHT>
331.387

> <EXACT_MASS>
331.158371735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.781327719873595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.717014655482517

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.472834073804345

> <JCHEM_PKA_STRONGEST_BASIC>
9.677789210433506

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
90.70090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249389
     RDKit          3D
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.6709    2.2269    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    1.2554    1.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.5305    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    0.6865    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -0.0758   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.0558   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -0.7369   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.4806   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.4223   -2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.0584   -2.6638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.4962   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -1.7598   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.8482   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.2835    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.3705    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    1.4145    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    2.3997    2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    3.4451    3.2014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    2.2710    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    1.2496    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -0.9831   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -1.1441   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -0.3996   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649   -0.5414   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    2.0837    3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    3.2245    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    2.2261    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    1.4047    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -1.8152   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.6941   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    0.5297   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -2.4680   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.1337   -3.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.0327   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -0.8104   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -2.4962   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -2.8211   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -1.6370    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.4545    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -0.3832    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.4875    3.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    3.0116    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.1732   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.5753   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -1.8545   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902   -1.2078   -0.6100 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  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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 13  8  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM   24  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24    4                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0249389
HETATM    1  C1  UNL     1       4.671   2.227   2.402  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.108   1.255   1.512  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.360   0.531   0.635  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.993   0.687   0.526  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.276  -0.076  -0.381  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.883   0.056  -0.521  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.212  -0.737  -1.452  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.298  -0.481  -1.483  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.888  -1.422  -2.548  1.00  0.00           C  
HETATM   10  N1  UNL     1      -3.283  -1.058  -2.664  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.988  -1.496  -1.504  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.127  -1.760  -0.315  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.929  -0.848  -0.180  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.309   0.284   0.682  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.767   0.370   1.941  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.103   1.415   2.781  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.989   2.400   2.388  1.00  0.00           C  
HETATM   18  F1  UNL     1      -3.339   3.445   3.201  1.00  0.00           F  
HETATM   19  C15 UNL     1      -3.507   2.271   1.120  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.202   1.250   0.248  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.931  -0.983  -1.166  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.277  -1.144  -1.066  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.990  -0.400  -0.178  1.00  0.00           C  
HETATM   24  O3  UNL     1       6.365  -0.541  -0.054  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.209   2.084   3.369  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.924   3.224   1.960  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.585   2.226   2.547  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.442   1.405   1.141  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.294  -1.815  -1.147  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.601  -0.694  -2.477  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.501   0.530  -1.837  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.715  -2.468  -2.309  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.334  -1.134  -3.486  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.363  -0.033  -2.769  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.828  -0.810  -1.291  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.444  -2.496  -1.782  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.791  -2.821  -0.293  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.750  -1.637   0.599  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.168  -1.455   0.387  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.054  -0.383   2.318  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.677   1.488   3.773  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.208   3.012   0.753  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.622   1.173  -0.741  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.352  -1.575  -1.874  1.00  0.00           H  
HETATM   45  H21 UNL     1       4.824  -1.854  -1.675  1.00  0.00           H  
HETATM   46  H22 UNL     1       6.890  -1.208  -0.610  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6   21   21
CONECT    6    7
CONECT    7    8   29   30
CONECT    8    9   13   31
CONECT    9   10   32   33
CONECT   10   11   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39
CONECT   14   15   15   20
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   19
CONECT   19   20   20   42
CONECT   20   43
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24
CONECT   24   46
END

HMDB0249389
     RDKit          3D
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.6709    2.2269    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    1.2554    1.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.5305    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    0.6865    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -0.0758   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.0558   -0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -0.7369   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.4806   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.4223   -2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.0584   -2.6638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.4962   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -1.7598   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.8482   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.2835    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.3705    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    1.4145    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    2.3997    2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    3.4451    3.2014 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    2.2710    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    1.2496    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -0.9831   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -1.1441   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -0.3996   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649   -0.5414   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    2.0837    3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    3.2245    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    2.2261    2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    1.4047    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -1.8152   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.6941   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    0.5297   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -2.4680   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.1337   -3.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.0327   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -0.8104   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -2.4962   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -2.8211   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -1.6370    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.4545    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -0.3832    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.4875    3.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    3.0116    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.1732   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.5753   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -1.8545   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902   -1.2078   -0.6100 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  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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 13  8  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂FNO₃

Average Molecular Weight

331.387

Monoisotopic Molecular Weight

331.158371735

IUPAC Name

4-{[4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

Traditional Name

4-{[4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(OCC2CNCCC2C2=CC=C(F)C=C2)=C1

InChI Identifier

InChI=1S/C19H22FNO3/c1-23-19-10-16(6-7-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3

InChI Key

DTXXMQRFTUCBHG-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
Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Fluorobenzene
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Aryl fluoride
Aryl halide
Azacycle
Secondary amine
Secondary aliphatic amine
Ether
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen 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)

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	3.32	ALOGPS
logP	2.72	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.7 m³·mol⁻¹	ChemAxon
Polarizability	34.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.958	30932474
DeepCCS	[M-H]-	179.6	30932474
DeepCCS	[M-2H]-	212.486	30932474
DeepCCS	[M+Na]+	188.051	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	175.9	32859911
AllCCS	[M+NH4]+	182.1	32859911
AllCCS	[M+Na]+	182.9	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.5	32859911
AllCCS	[M+HCOO]-	181.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine	COC1=C(O)C=CC(OCC2CNCCC2C2=CC=C(F)C=C2)=C1	3617.7	Standard polar	33892256
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine	COC1=C(O)C=CC(OCC2CNCCC2C2=CC=C(F)C=C2)=C1	2640.4	Standard non polar	33892256
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine	COC1=C(O)C=CC(OCC2CNCCC2C2=CC=C(F)C=C2)=C1	2708.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine,2TMS,isomer #1	COC1=CC(OCC2CN([Si](C)(C)C)CCC2C2=CC=C(F)C=C2)=CC=C1O[Si](C)(C)C	2854.8	Semi standard non polar	33892256
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine,2TMS,isomer #1	COC1=CC(OCC2CN([Si](C)(C)C)CCC2C2=CC=C(F)C=C2)=CC=C1O[Si](C)(C)C	2834.3	Standard non polar	33892256
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine,2TMS,isomer #1	COC1=CC(OCC2CN([Si](C)(C)C)CCC2C2=CC=C(F)C=C2)=CC=C1O[Si](C)(C)C	3263.2	Standard polar	33892256
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine,2TBDMS,isomer #1	COC1=CC(OCC2CN([Si](C)(C)C(C)(C)C)CCC2C2=CC=C(F)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3311.3	Semi standard non polar	33892256
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine,2TBDMS,isomer #1	COC1=CC(OCC2CN([Si](C)(C)C(C)(C)C)CCC2C2=CC=C(F)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3222.1	Standard non polar	33892256
4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine,2TBDMS,isomer #1	COC1=CC(OCC2CN([Si](C)(C)C(C)(C)C)CCC2C2=CC=C(F)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3461.0	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)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mx-0912000000-5a37843fbe2f3527497d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 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)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 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)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 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)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 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)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 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)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 10V, Negative-QTOF	splash10-0089-0907000000-85a9cf4222e441a51cb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 20V, Negative-QTOF	splash10-00di-0900000000-57eca9d3be5078d53acc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 40V, Negative-QTOF	splash10-00di-2901000000-9d8e935e138aa468ce51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 10V, Positive-QTOF	splash10-0f89-0409000000-ebee28b54493769c70ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 20V, Positive-QTOF	splash10-0006-0910000000-dd66af2b9b9084ee9680	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine 40V, Positive-QTOF	splash10-01ot-4920000000-08d84da69a9674533622	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

8534793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10359344

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)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine (HMDB0249389)

MOL for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

3D MOL for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

3D SDF for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

3D-SDF for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

PDB for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

3D PDB for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

SMILES for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

INCHI for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

Structure for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

3D Structure for HMDB0249389 (4-(4-Fluorophenyl)-3-(4-hydroxy-3-methoxyphenoxymethyl)piperidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra