General Information of the Compound
Compound ID
CP0812162
Compound Name
1-(3-(4-tert-butylphenoxy)propyl)piperidine
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Structure
Formula
C18H29NO
Molecular Weight
275.436
Canonical SMILES
CC(C)(C)c1ccc(OCCCN2CCCCC2)cc1
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InChI
InChI=1S/C18H29NO/c1-18(2,3)16-8-10-17(11-9-16)20-15-7-14-19-12-5-4-6-13-19/h8-11H,4-7,12-15H2,1-3H3
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InChIKey
OMSJVRWLPCHCOE-UHFFFAOYSA-N
Physicochemical Property
logP
4.2389
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 2057752
ChEMBL ID
CHEMBL4159018
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)  2
1
Ki = 22 nM
   TI
   LI
   LO
   TS
2
Ki = 131 nM
   TI
   LI
   LO
   TS