General Information of the Compound
Compound ID
CP0127532
Compound Name
(6-(1-isobutylpiperidin-4-yloxy)naphthalen-2-yl)(4-methylpiperidin-1-yl)methanone
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Structure
Formula
C26H36N2O2
Molecular Weight
408.586
Canonical SMILES
CC(C)CN1CCC(CC1)Oc1ccc2cc(ccc2c1)C(=O)N1CCC(C)CC1
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InChI
InChI=1S/C26H36N2O2/c1-19(2)18-27-12-10-24(11-13-27)30-25-7-6-21-16-23(5-4-22(21)17-25)26(29)28-14-8-20(3)9-15-28/h4-7,16-17,19-20,24H,8-15,18H2,1-3H3
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InChIKey
QTTXAJZYVFABKM-UHFFFAOYSA-N
Physicochemical Property
logP
5.2111
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
32.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 45271971
ChEMBL ID
CHEMBL552140
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 36 nM
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