General Information of the Compound
Compound ID
CP0198049
Compound Name
4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-one
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Structure
Formula
C20H29NO2
Molecular Weight
315.457
Canonical SMILES
O=C1CCC(CC1)c1ccc(OCCCN2CCCCC2)cc1
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InChI
InChI=1S/C20H29NO2/c22-19-9-5-17(6-10-19)18-7-11-20(12-8-18)23-16-4-15-21-13-2-1-3-14-21/h7-8,11-12,17H,1-6,9-10,13-16H2
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InChIKey
PAWKQFHVEWLZGA-UHFFFAOYSA-N
Physicochemical Property
logP
4.1681
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 23150285
SID: 163682898
ChEMBL ID
CHEMBL1824229
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.7 nM
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