General Information of the Compound
Compound ID
CP0528544
Compound Name
1-[7-(3-chlorophenoxy)heptyl]-4-methylpiperidine
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Structure
Formula
C19H30ClNO
Molecular Weight
323.908
Canonical SMILES
CC1CCN(CCCCCCCOc2cccc(Cl)c2)CC1
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InChI
InChI=1S/C19H30ClNO/c1-17-10-13-21(14-11-17)12-5-3-2-4-6-15-22-19-9-7-8-18(20)16-19/h7-9,16-17H,2-6,10-15H2,1H3
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InChIKey
YSGPRIFLIJFIDY-UHFFFAOYSA-N
Physicochemical Property
logP
5.4012
Rotatable Bonds
9
Heavy Atom Count
22
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 127039033
ChEMBL ID
CHEMBL3747905
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 = 805 nM
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