General Information of the Compound
Compound ID
CP0391150
Compound Name
1-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethylphenyl)piperazine
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Structure
Formula
C27H39N3
Molecular Weight
405.63
Canonical SMILES
Cc1cccc(C)c1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
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InChI
InChI=1S/C27H39N3/c1-23-8-6-9-24(2)27(23)30-20-18-29(19-21-30)15-7-14-28-16-12-26(13-17-28)22-25-10-4-3-5-11-25/h3-6,8-11,26H,7,12-22H2,1-2H3
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InChIKey
UBMQECHRFHGCMY-UHFFFAOYSA-N
Physicochemical Property
logP
4.77024
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
9.72
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 127032626
ChEMBL ID
CHEMBL3775405
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 = 1070 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 = 2000 nM
   TI
   LI
   LO
   TS