General Information of the Compound
Compound ID
CP0871037
Compound Name
1-[3-(3-(4-Chlorophenoxy)propoxy)propyl]-4-methylpiperidine hydrogen oxalate
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Structure
Formula
C20H30ClNO6
Molecular Weight
415.914
Canonical SMILES
CC1CCN(CCCOCCCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
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InChI
InChI=1S/C18H28ClNO2.C2H2O4/c1-16-8-11-20(12-9-16)10-2-13-21-14-3-15-22-18-6-4-17(19)5-7-18;3-1(4)2(5)6/h4-7,16H,2-3,8-15H2,1H3;(H,3,4)(H,5,6)
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InChIKey
DGXDKLFANMAOKZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4031
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
96.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 49859904
ChEMBL ID
CHEMBL1202074
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 = 3.5 nM
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