General Information of the Compound
Compound ID
CP0430895
Compound Name
4-[2-(1H-imidazol-5-yl)ethyl]-1-propan-2-ylpiperidine
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Structure
Formula
C13H23N3
Molecular Weight
221.348
Canonical SMILES
CC(C)N1CCC(CCc2c[nH]cn2)CC1
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InChI
InChI=1S/C13H23N3/c1-11(2)16-7-5-12(6-8-16)3-4-13-9-14-10-15-13/h9-12H,3-8H2,1-2H3,(H,14,15)
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InChIKey
KGARMEDKTMPIEF-UHFFFAOYSA-N
Physicochemical Property
logP
2.4627
Rotatable Bonds
4
Heavy Atom Count
16
Polar Areas
31.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
16

"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: 11474535
ChEMBL ID
CHEMBL180061
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
CL000074 SK-N-MC Homo sapiens (Human)  2
1
EC50 = 199.53 nM
   TI
   LI
   LO
   TS
2
Ki = 100 nM
   TI
   LI
   LO
   TS