General Information of the Compound
Compound ID
CP0109259
Compound Name
benzyl piperazine, 5
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Structure
Formula
C17H18F3N3
Molecular Weight
321.346
Canonical SMILES
FC(F)(F)c1cccnc1N1CCN(Cc2ccccc2)CC1
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InChI
InChI=1S/C17H18F3N3/c18-17(19,20)15-7-4-8-21-16(15)23-11-9-22(10-12-23)13-14-5-2-1-3-6-14/h1-8H,9-13H2
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InChIKey
HTFGIZODUBNSSD-UHFFFAOYSA-N
Physicochemical Property
logP
3.4226
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
19.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 44237013
ChEMBL ID
CHEMBL255002
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1930 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 550 nM