General Information of the Compound
Compound ID
CP0572680
Compound Name
4-(1-propan-2-ylpiperidin-4-yl)oxy-N-(2-pyrrolidin-1-ylethyl)benzamide
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Structure
Formula
C21H33N3O2
Molecular Weight
359.514
Canonical SMILES
CC(C)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCN1CCCC1
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InChI
InChI=1S/C21H33N3O2/c1-17(2)24-14-9-20(10-15-24)26-19-7-5-18(6-8-19)21(25)22-11-16-23-12-3-4-13-23/h5-8,17,20H,3-4,9-16H2,1-2H3,(H,22,25)
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InChIKey
SASUCAXYMAPNLF-UHFFFAOYSA-N
Physicochemical Property
logP
2.7638
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
44.81
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: 155553731
ChEMBL ID
CHEMBL4545816
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 10.4 nM
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