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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:03:28 UTC

Update Date

2021-09-26 22:51:08 UTC

HMDB ID

HMDB0243831

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine

Description

1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine, also known as 1,3-bycp or BA 14, belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review a small amount of articles have been published on 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(1,3-benzodioxol-5-ylcarbonyl)piperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(1,3-Benzodioxol-5-ylcarbonyl)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

HMDB0243831
     RDKit          3D
1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.1726   -2.0262    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.9236    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.4768   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.5294   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.9517   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    0.3809   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -0.6312    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0500    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -1.1037    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.1026    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.5416   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.4303    0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    0.7718   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.4079   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.5013   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -0.4770    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -1.2732    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    1.0407   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.7484   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -1.8438    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    0.6014    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823   -0.5538    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.6133   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.5533   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.8658   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    2.2536    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.0379   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.1113    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -1.1467    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    0.0734    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -2.0175   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -1.8515    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8  3  1  0
 17 12  1  0
 11  6  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
M  END

  Mrv1652309102123032D          

 17 19  0  0  0  0            999 V2000
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243831

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(N1CCCCC1)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2

> <INCHI_KEY>
BXBNADAPIHHXJQ-UHFFFAOYSA-N

> <FORMULA>
C13H15NO3

> <MOLECULAR_WEIGHT>
233.267

> <EXACT_MASS>
233.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.562576081311793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxole-5-carbonyl)piperidine

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.7448378409999998

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9601877615615374

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
62.83870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2H-1,3-benzodioxole-5-carbonyl)piperidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243831
     RDKit          3D
1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.1726   -2.0262    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.9236    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.4768   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.5294   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.9517   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    0.3809   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -0.6312    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0500    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -1.1037    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.1026    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.5416   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.4303    0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    0.7718   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.4079   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.5013   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -0.4770    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -1.2732    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    1.0407   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.7484   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -1.8438    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    0.6014    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823   -0.5538    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.6133   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.5533   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.8658   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    2.2536    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.0379   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.1113    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -1.1467    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    0.0734    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -2.0175   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -1.8515    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8  3  1  0
 17 12  1  0
 11  6  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.531   2.073   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.198  -0.237   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0243831
HETATM    1  O1  UNL     1      -0.173  -2.026   1.004  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.180  -0.924   0.290  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.148  -0.477  -0.048  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.427   0.529  -0.936  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.743   0.952  -1.188  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.811   0.381  -0.563  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.545  -0.631   0.330  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.265  -1.050   0.583  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.753  -1.104   0.879  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.724  -0.103   0.583  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.188   0.542  -0.570  1.00  0.00           O  
HETATM   12  N1  UNL     1      -1.462  -0.430   0.020  1.00  0.00           N  
HETATM   13  C9  UNL     1      -1.701   0.772  -0.694  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.059   1.408  -0.532  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.168   0.501  -0.152  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.757  -0.477   0.932  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.576  -1.273   0.508  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.676   1.041  -1.516  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.939   1.748  -1.892  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.060  -1.844   1.286  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.803   0.601   1.431  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.682  -0.554   0.282  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.492   0.613  -1.756  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.000   1.553  -0.270  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.320   1.866  -1.522  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.049   2.254   0.217  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.622  -0.038  -1.022  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.989   1.111   0.276  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.625  -1.147   1.083  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.587   0.073   1.872  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.836  -2.018  -0.271  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.167  -1.852   1.359  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   11
CONECT    7    8    8    9
CONECT    8   20
CONECT    9   10
CONECT   10   11   21   22
CONECT   12   13   17
CONECT   13   14   23   24
CONECT   14   15   25   26
CONECT   15   16   27   28
CONECT   16   17   29   30
CONECT   17   31   32
END

HMDB0243831
     RDKit          3D
1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.1726   -2.0262    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.9236    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.4768   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.5294   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.9517   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    0.3809   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -0.6312    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0500    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -1.1037    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -0.1026    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882    0.5416   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -0.4303    0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    0.7718   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.4079   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.5013   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -0.4770    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -1.2732    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    1.0407   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.7484   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -1.8438    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    0.6014    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823   -0.5538    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.6133   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.5533   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.8658   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    2.2536    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.0379   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.1113    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -1.1467    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    0.0734    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -2.0175   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -1.8515    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8  3  1  0
 17 12  1  0
 11  6  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,3-BYCP	HMDB
BA 14	HMDB
BA-14	HMDB

Chemical Formula

C₁₃H₁₅NO₃

Average Molecular Weight

233.267

Monoisotopic Molecular Weight

233.105193347

IUPAC Name

1-(2H-1,3-benzodioxole-5-carbonyl)piperidine

Traditional Name

1-(2H-1,3-benzodioxole-5-carbonyl)piperidine

CAS Registry Number

Not Available

SMILES

O=C(N1CCCCC1)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2

InChI Key

BXBNADAPIHHXJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-benzoylpiperidines

Alternative Parents

Substituents

N-benzoylpiperidine
Benzodioxole
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.92	ALOGPS
logP	1.74	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-0.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	62.84 m³·mol⁻¹	ChemAxon
Polarizability	24.56 Å³	ChemAxon
Number of Rings	3	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]+	154.641	30932474
DeepCCS	[M-H]-	152.283	30932474
DeepCCS	[M-2H]-	185.444	30932474
DeepCCS	[M+Na]+	160.734	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.2	32859911
AllCCS	[M+NH4]+	156.7	32859911
AllCCS	[M+Na]+	157.8	32859911
AllCCS	[M-H]-	156.7	32859911
AllCCS	[M+Na-2H]-	156.5	32859911
AllCCS	[M+HCOO]-	156.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine	O=C(N1CCCCC1)C1=CC2=C(OCO2)C=C1	2800.6	Standard polar	33892256
1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine	O=C(N1CCCCC1)C1=CC2=C(OCO2)C=C1	2028.4	Standard non polar	33892256
1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine	O=C(N1CCCCC1)C1=CC2=C(OCO2)C=C1	2093.1	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 - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-9860000000-058d39f19b1435f395d5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 10V, Positive-QTOF	splash10-001i-0190000000-2f9274cba3f1537821f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 20V, Positive-QTOF	splash10-001i-0290000000-4ecf7ffd617d1b8fe657	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 40V, Positive-QTOF	splash10-00dj-0900000000-7d42cbd4395f7a4f0d83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 10V, Negative-QTOF	splash10-001i-0090000000-dd60f34ce2ad90a41edb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 20V, Negative-QTOF	splash10-001i-0090000000-5462263e9f526ba2b1a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 40V, Negative-QTOF	splash10-100u-2970000000-0955f7bebaa2a6849d50	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

1329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1370

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 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine (HMDB0243831)

MOL for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

3D MOL for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

3D SDF for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

3D-SDF for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

PDB for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

3D PDB for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

SMILES for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

INCHI for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

Structure for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

3D Structure for HMDB0243831 (1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra