General Information of the Compound
Compound ID
CP0109672
Compound Name
1-[4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]ethanone
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Structure
Formula
C22H27NO2
Molecular Weight
337.463
Canonical SMILES
CC1CCCN(Cc2ccc(COc3ccc(cc3)C(C)=O)cc2)C1
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InChI
InChI=1S/C22H27NO2/c1-17-4-3-13-23(14-17)15-19-5-7-20(8-6-19)16-25-22-11-9-21(10-12-22)18(2)24/h5-12,17H,3-4,13-16H2,1-2H3
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InChIKey
VIJXBNYOIBJHGJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.7001
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 137634349
ChEMBL ID
CHEMBL4062122
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: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 16400 nM
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