General Information of the Compound
Compound ID
CP0409024
Compound Name
1-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(4-bromophenyl)piperazine
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Structure
Formula
C24H32BrN3
Molecular Weight
442.445
Canonical SMILES
Brc1ccc(cc1)N1CCN(CCN2CCC(Cc3ccccc3)CC2)CC1
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InChI
InChI=1S/C24H32BrN3/c25-23-6-8-24(9-7-23)28-18-16-27(17-19-28)15-14-26-12-10-22(11-13-26)20-21-4-2-1-3-5-21/h1-9,22H,10-20H2
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InChIKey
NDEHHPQHCFLQEI-UHFFFAOYSA-N
Physicochemical Property
logP
4.5258
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
9.72
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 127032017
ChEMBL ID
CHEMBL3775085
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: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2100 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4920 nM
   TI
   LI
   LO
   TS