4PI
Mrv0541 02241213132D
22 24 0 0 0 0 999 V2000
-2.8194 0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 -2.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3904 -3.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -2.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3904 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 -2.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 -3.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 -2.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 -2.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 -2.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -2.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -3.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 2 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 20 1 0 0 0 0
4 14 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
6 19 1 0 0 0 0
7 8 1 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 10 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 15 2 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
13 14 1 0 0 0 0
16 17 2 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
DB07123
> <DATABASE_NAME>
drugbank
> <SMILES>
CC1=CC=C(C=C1)C(=O)N1CCC(CC2=CC=CC=C2)CC1
> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
> <INCHI_KEY>
InChIKey=DVOLWKZEIDCCES-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
34.70587658971877
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_EXACT_MASS>
293.177964363
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C20H23NO
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-benzyl-1-[(4-methylphenyl)carbonyl]piperidine
> <ALOGPS_LOGP>
4.49
> <JCHEM_LOGP>
4.5004174966666675
> <ALOGPS_LOGS>
-4.97
> <JCHEM_MASS>
293.4027
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.02378527788242102
> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002
> <JCHEM_REFRACTIVITY>
91.3576
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.14e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-benzyl-1-[(4-methylphenyl)carbonyl]piperidine
> <JCHEM_VEBER_RULE>
1
> <DRUGBANK_ID>
DB07123
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE
$$$$