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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:57:46 UTC

Update Date

2021-09-26 23:17:49 UTC

HMDB ID

HMDB0259955

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-

Description

Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-, also known as cis-1-(4-(p-monthane-8-yloxy)phenyl)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 Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis- 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

HMDB0259955
     RDKit          3D
Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.3390   -1.2821    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -0.9060    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    0.5549    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    0.7204    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.0569    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.6836   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    2.1365   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.8061   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.0517   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.0275   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.0040   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.9932   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -0.0317   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -0.0179    0.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -1.1685    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -1.2544    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217   -0.0054    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    1.2508    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    1.1393   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -1.0472   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -1.0286   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -1.4311    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -1.7840    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295   -0.5136    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -2.3089    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -1.1924    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -1.1576   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    1.1745   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    0.9757    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.2153    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    1.7788    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.1985    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    2.6437   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    2.6631   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    2.1368   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.8256   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.7700   -3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    0.0667   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    1.8471   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    1.7975   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -1.2006    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -2.1385    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754   -2.0921    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5662   -1.5612   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9534    0.0994    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4129   -0.1244    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692    2.1104    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    1.5494    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    1.2468   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    2.0323    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -1.8455    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -1.8512   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.8854   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.9787    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -2.8218    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -1.8730    1.8985 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
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 23  2  1  0
 21 10  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
M  END

  Mrv1652309122100582D          

 23 25  0  0  0  0            999 V2000
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259955

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(CC1)C(C)(C)OC1=CC=C(C=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO/c1-17-7-9-18(10-8-17)21(2,3)23-20-13-11-19(12-14-20)22-15-5-4-6-16-22/h11-14,17-18H,4-10,15-16H2,1-3H3

> <INCHI_KEY>
HVXJILXIZHJUAE-UHFFFAOYSA-N

> <FORMULA>
C21H33NO

> <MOLECULAR_WEIGHT>
315.501

> <EXACT_MASS>
315.256214687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.21849349784066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[2-(4-methylcyclohexyl)propan-2-yl]oxy}phenyl)piperidine

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
5.872438598333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.0718108303863145

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.44239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[2-(4-methylcyclohexyl)propan-2-yl]oxy}phenyl)piperidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259955
     RDKit          3D
Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.3390   -1.2821    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -0.9060    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    0.5549    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    0.7204    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.0569    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.6836   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    2.1365   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.8061   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.0517   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.0275   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.0040   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.9932   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -0.0317   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -0.0179    0.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -1.1685    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -1.2544    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217   -0.0054    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    1.2508    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    1.1393   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -1.0472   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -1.0286   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -1.4311    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -1.7840    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295   -0.5136    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -2.3089    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -1.1924    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -1.1576   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    1.1745   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    0.9757    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.2153    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    1.7788    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.1985    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    2.6437   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    2.6631   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    2.1368   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.8256   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.7700   -3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    0.0667   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    1.8471   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    1.7975   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -1.2006    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -2.1385    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754   -2.0921    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5662   -1.5612   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9534    0.0994    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4129   -0.1244    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692    2.1104    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    1.5494    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    1.2468   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    2.0323    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -1.8455    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -1.8512   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.8854   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.9787    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -2.8218    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -1.8730    1.8985 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
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 23  2  1  0
 21 10  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.795 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.875 -12.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.000 -16.940   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0259955
HETATM    1  C1  UNL     1       6.339  -1.282   1.303  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.161  -0.906   0.394  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.896   0.555   0.595  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.497   0.720   1.065  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.435   0.057   0.236  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.159   0.684  -1.077  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.731   2.136  -0.735  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.249   0.806  -2.058  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.063   0.052  -1.698  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.225  -0.027  -1.236  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.097   1.004  -1.586  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.408   0.993  -1.159  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.931  -0.032  -0.368  1.00  0.00           C  
HETATM   14  N1  UNL     1      -4.280  -0.018   0.064  1.00  0.00           N  
HETATM   15  C13 UNL     1      -4.820  -1.168   0.743  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.329  -1.254   0.563  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.022  -0.005   0.990  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.236   1.251   0.821  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.096   1.139  -0.172  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.062  -1.047  -0.027  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.742  -1.029  -0.461  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.688  -1.431   0.213  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.027  -1.784   0.774  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.129  -0.514   1.179  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.692  -2.309   1.080  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.953  -1.192   2.341  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.517  -1.158  -0.638  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.175   1.175  -0.276  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.543   0.976   1.428  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.445   0.215   2.078  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.287   1.779   1.287  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.482   0.198   0.837  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.657   2.644  -0.425  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.396   2.663  -1.652  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.911   2.137  -0.019  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.739   1.826  -2.049  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.817   0.770  -3.109  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.039   0.067  -2.066  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.769   1.847  -2.208  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.096   1.798  -1.432  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.563  -1.201   1.820  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.428  -2.139   0.312  1.00  0.00           H  
HETATM   43  H20 UNL     1      -6.675  -2.092   1.215  1.00  0.00           H  
HETATM   44  H21 UNL     1      -6.566  -1.561  -0.475  1.00  0.00           H  
HETATM   45  H22 UNL     1      -7.953   0.099   0.361  1.00  0.00           H  
HETATM   46  H23 UNL     1      -7.413  -0.124   2.032  1.00  0.00           H  
HETATM   47  H24 UNL     1      -6.869   2.110   0.452  1.00  0.00           H  
HETATM   48  H25 UNL     1      -5.809   1.549   1.787  1.00  0.00           H  
HETATM   49  H26 UNL     1      -5.423   1.247  -1.217  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.440   2.032   0.054  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.452  -1.846   0.587  1.00  0.00           H  
HETATM   52  H29 UNL     1      -0.132  -1.851  -0.167  1.00  0.00           H  
HETATM   53  H30 UNL     1       2.581  -1.885  -0.771  1.00  0.00           H  
HETATM   54  H31 UNL     1       1.954  -1.979   0.885  1.00  0.00           H  
HETATM   55  H32 UNL     1       4.266  -2.822   0.425  1.00  0.00           H  
HETATM   56  H33 UNL     1       4.006  -1.873   1.899  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   23   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   22   32
CONECT    6    7    8    9
CONECT    7   33   34   35
CONECT    8   36   37   38
CONECT    9   10
CONECT   10   11   11   21
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   20
CONECT   14   15   19
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   47   48
CONECT   19   49   50
CONECT   20   21   21   51
CONECT   21   52
CONECT   22   23   53   54
CONECT   23   55   56
END

HMDB0259955
     RDKit          3D
Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-
 56 58  0  0  0  0  0  0  0  0999 V2000
    6.3390   -1.2821    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -0.9060    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    0.5549    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    0.7204    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.0569    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.6836   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    2.1365   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.8061   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.0517   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.0275   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.0040   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.9932   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -0.0317   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -0.0179    0.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -1.1685    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291   -1.2544    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217   -0.0054    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    1.2508    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    1.1393   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -1.0472   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -1.0286   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -1.4311    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -1.7840    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295   -0.5136    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -2.3089    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -1.1924    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -1.1576   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    1.1745   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    0.9757    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.2153    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    1.7788    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.1985    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    2.6437   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    2.6631   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    2.1368   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.8256   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.7700   -3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    0.0667   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    1.8471   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    1.7975   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626   -1.2006    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -2.1385    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754   -2.0921    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5662   -1.5612   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9534    0.0994    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4129   -0.1244    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692    2.1104    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    1.5494    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    1.2468   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    2.0323    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -1.8455    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -1.8512   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.8854   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.9787    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -2.8218    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063   -1.8730    1.8985 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
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 23  2  1  0
 21 10  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
cis-1-(4-(p-Monthane-8-yloxy)phenyl)piperidine	HMDB

Chemical Formula

C₂₁H₃₃NO

Average Molecular Weight

315.501

Monoisotopic Molecular Weight

315.256214687

IUPAC Name

1-(4-{[2-(4-methylcyclohexyl)propan-2-yl]oxy}phenyl)piperidine

Traditional Name

1-(4-{[2-(4-methylcyclohexyl)propan-2-yl]oxy}phenyl)piperidine

CAS Registry Number

Not Available

SMILES

CC1CCC(CC1)C(C)(C)OC1=CC=C(C=C1)N1CCCCC1

InChI Identifier

InChI=1S/C21H33NO/c1-17-7-9-18(10-8-17)21(2,3)23-20-13-11-19(12-14-20)22-15-5-4-6-16-22/h11-14,17-18H,4-10,15-16H2,1-3H3

InChI Key

HVXJILXIZHJUAE-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
P-menthane monoterpenoid
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Aminophenyl ether
Phenoxy compound
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.76	ALOGPS
logP	5.87	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	6.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.44 m³·mol⁻¹	ChemAxon
Polarizability	39.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	183.514	32859911
AllCCS	[M+H-H2O]+	180.534	32859911
AllCCS	[M+Na]+	187.063	32859911
AllCCS	[M+NH4]+	186.272	32859911
AllCCS	[M-H]-	183.906	32859911
AllCCS	[M+Na-2H]-	184.419	32859911
AllCCS	[M+HCOO]-	185.122	32859911
DeepCCS	[M+H]+	179.499	30932474
DeepCCS	[M-H]-	177.141	30932474
DeepCCS	[M-2H]-	210.18	30932474
DeepCCS	[M+Na]+	185.592	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-	CC1CCC(CC1)C(C)(C)OC1=CC=C(C=C1)N1CCCCC1	2722.0	Standard polar	33892256
Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-	CC1CCC(CC1)C(C)(C)OC1=CC=C(C=C1)N1CCCCC1	2373.3	Standard non polar	33892256
Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-	CC1CCC(CC1)C(C)(C)OC1=CC=C(C=C1)N1CCCCC1	2510.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis- GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-9762000000-d305babcbac50e7677f3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

103071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115195

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 Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis- (HMDB0259955)

MOL for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

3D MOL for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

3D SDF for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

3D-SDF for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

PDB for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

3D PDB for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

SMILES for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

INCHI for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

Structure for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

3D Structure for HMDB0259955 (Piperidine, 1-(4-(1-methyl-1-(4-methylcyclohexyl)ethoxy)phenyl)-, cis-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra