General Information of the Compound
Compound ID
CP0395633
Compound Name
1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidine
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Structure
Formula
C16H19Cl2N3O
Molecular Weight
340.254
Canonical SMILES
Clc1ccc(cc1Cl)-n1ccc(OCCN2CCCCC2)n1
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InChI
InChI=1S/C16H19Cl2N3O/c17-14-5-4-13(12-15(14)18)21-9-6-16(19-21)22-11-10-20-7-2-1-3-8-20/h4-6,9,12H,1-3,7-8,10-11H2
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InChIKey
PUZILSCHNRFUBL-UHFFFAOYSA-N
Physicochemical Property
logP
4.0438
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
30.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 11667265
SID: 16771091
ChEMBL ID
CHEMBL2170239
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 16.7 nM
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