General Information of the Compound
Compound ID
CP0078695
Compound Name
1-(3-phenoxypropyl)-4-phenylpiperazine
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Structure
Formula
C19H24N2O
Molecular Weight
296.414
Canonical SMILES
C(COc1ccccc1)CN1CCN(CC1)c1ccccc1
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InChI
InChI=1S/C19H24N2O/c1-3-8-18(9-4-1)21-15-13-20(14-16-21)12-7-17-22-19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2
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InChIKey
XHIUHIDIRNZTAW-UHFFFAOYSA-N
CAS
66307-58-2
Physicochemical Property
logP
3.2777
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
15.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 3050372
SID: 15271243
ChEMBL ID
CHEMBL1940414
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: PT03632, Sigma intracellular receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 25.1 nM
   TI
   LI
   LO
   TS
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 = 77.1 nM
   TI
   LI
   LO
   TS