General Information of the Compound
Compound ID
CP0076992
Compound Name
4-benzyl-1-[(2-fluorophenyl)carbonyl]piperidine
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Synonyms
(4-benzylpiperidin-1-yl)(2-fluorophenyl)methanone
(4-benzylpiperidin-1-yl)-(2-fluorophenyl)methanone
(4-benzylpiperidino)(2-fluorophenyl)methanone
2-fluorophenyl 4-benzylpiperidyl ketone
4-benzyl-1-[(2-fluorophenyl)carbonyl]piperidine
AC1LDIRK
AKOS000612363
BAS 00406731
BDBM25791
CHEMBL437002
HMS1553G22
MCULE-2005927034
MolPort-001-494-392
Oprea1_417039
Oprea1_680829
ST50002204
STK183068
TimTec1_006842
ZINC27165
piperidine, b2
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Structure
Formula
C19H20FNO
Molecular Weight
297.373
Canonical SMILES
Fc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
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InChI
InChI=1S/C19H20FNO/c20-18-9-5-4-8-17(18)19(22)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2
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InChIKey
LEVTWCPGXIVKEH-UHFFFAOYSA-N
Physicochemical Property
logP
3.9206
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
20.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 667749
ChEMBL ID
CHEMBL437002
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01049, Cytochrome P450 2C19
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00905, Cytochrome P450 2C9
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 2000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (4-benzylpiperidin-1-yl)(2-fluorophenyl)methanone )
Drug Name (4-benzylpiperidin-1-yl)(2-fluorophenyl)methanone
Target(s)
Bacterial Fatty acid synthetase I (Bact inhA)
 Target Info 
Inhibitor