General Information of the Compound
Compound ID
CP0959802
Compound Name
1-(3-(4-(tert-pentyl)phenoxy)propyl)-4-(pyridin-4-yl)piperazine
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Structure
Formula
C23H33N3O
Molecular Weight
367.537
Canonical SMILES
CCC(C)(C)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
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InChI
InChI=1S/C23H33N3O/c1-4-23(2,3)20-6-8-22(9-7-20)27-19-5-14-25-15-17-26(18-16-25)21-10-12-24-13-11-21/h6-13H,4-5,14-19H2,1-3H3
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InChIKey
ZOTJWFCLJIVAQD-UHFFFAOYSA-N
Physicochemical Property
logP
4.3603
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
28.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 145953540
ChEMBL ID
CHEMBL4165880
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 = 30.6 nM
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