General Information of the Compound
Compound ID
CP0098830
Compound Name
1-[6-(4-ethylphenoxy)hexyl]-4-methylpiperidine
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Structure
Formula
C20H33NO
Molecular Weight
303.49
Canonical SMILES
CCc1ccc(OCCCCCCN2CCC(C)CC2)cc1
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InChI
InChI=1S/C20H33NO/c1-3-19-8-10-20(11-9-19)22-17-7-5-4-6-14-21-15-12-18(2)13-16-21/h8-11,18H,3-7,12-17H2,1-2H3
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InChIKey
YPZAIVRBDAFEOR-UHFFFAOYSA-N
Physicochemical Property
logP
4.9201
Rotatable Bonds
9
Heavy Atom Count
22
Polar Areas
12.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 155523500
ChEMBL ID
CHEMBL4454949
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 = 181.5 nM
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