General Information of the Compound
Compound ID
CP0396144
Compound Name
1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylic acid
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Structure
Formula
C21H32N2O3
Molecular Weight
360.498
Canonical SMILES
OC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
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InChI
InChI=1S/C21H32N2O3/c24-21(25)19-9-14-23(15-10-19)17-18-5-7-20(8-6-18)26-16-4-13-22-11-2-1-3-12-22/h5-8,19H,1-4,9-17H2,(H,24,25)
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InChIKey
GMRWCGDPKMVQCK-UHFFFAOYSA-N
Physicochemical Property
logP
3.238
Rotatable Bonds
8
Heavy Atom Count
26
Polar Areas
53.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 17962616
ChEMBL ID
CHEMBL3264548
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)  2
1
Ki = 1.585 nM
   TI
   LI
   LO
   TS
2
Ki = 12.88 nM
   TI
   LI
   LO
   TS