General Information of the Compound
Compound ID
CP0527237
Compound Name
N-[2-(3,4-dichlorophenyl)-4-piperidin-1-ylbutyl]-N-methylbenzamide
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Structure
Formula
C23H28Cl2N2O
Molecular Weight
419.396
Canonical SMILES
CN(CC(CCN1CCCCC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
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InChI
InChI=1S/C23H28Cl2N2O/c1-26(23(28)18-8-4-2-5-9-18)17-20(12-15-27-13-6-3-7-14-27)19-10-11-21(24)22(25)16-19/h2,4-5,8-11,16,20H,3,6-7,12-15,17H2,1H3
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InChIKey
YIJOFUDGMDRJCT-UHFFFAOYSA-N
Physicochemical Property
logP
5.7252
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 44310102
ChEMBL ID
CHEMBL71918
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: PT01290, Substance-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 6.3 nM
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