3D structure for 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE (DB07859)

11175137
  -OEChem-10051721103D

44 47  0     0  0  0  0  0  0999 V2000
    4.9347    3.9606   -0.0833 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -4.0702    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8787    1.5274    0.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955    0.9052   -0.5583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -1.0529    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -1.9933   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -1.9051    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -3.3655   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -3.3103    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.6117   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.2311   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -0.4325   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -0.3951    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    0.8240    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    0.7877   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -0.0349   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    0.0023    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.1825   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    1.9778    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.9413   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    2.5365   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.5916   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    1.3696    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.3341   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -2.1567   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.5645   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -1.4311    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -2.0262    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -3.2834   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -3.9611   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -3.8515    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -3.2513    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -4.9817    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -0.5496   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.5073    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    0.4514    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    0.3660   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    0.1119   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    0.1538    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    2.4353    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    2.3682   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    1.8291    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -0.2453   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    2.0460    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07859

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LZMOSYUFVYJEPY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
ClC1=CC=C(C=C1)C1(CCNCC1)C1=CC=C(C=C1)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)

> <INCHI_KEY>
LZMOSYUFVYJEPY-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN3

> <MOLECULAR_WEIGHT>
337.846

> <EXACT_MASS>
337.134575362

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990641639552739

> <JCHEM_AVERAGE_POLARIZABILITY>
37.02496089300474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.067615851999999

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632121808443095

> <JCHEM_PKA_STRONGEST_BASIC>
10.019577442621715

> <JCHEM_POLAR_SURFACE_AREA>
40.71

> <JCHEM_REFRACTIVITY>
110.17190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE (DB07859)

Structure for 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE (DB07859)