General Information of the Compound
Compound ID
CP0500712
Compound Name
N-benzyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]piperidine-4-carboxamide
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Structure
Formula
C28H38N2O
Molecular Weight
418.625
Canonical SMILES
CC(C)C1CCC(CC1)N1CCC(CC1)(C(=O)NCc1ccccc1)c1ccccc1
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InChI
InChI=1S/C28H38N2O/c1-22(2)24-13-15-26(16-14-24)30-19-17-28(18-20-30,25-11-7-4-8-12-25)27(31)29-21-23-9-5-3-6-10-23/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,31)
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InChIKey
TZINXQGFSMEYPR-UHFFFAOYSA-N
Physicochemical Property
logP
5.5514
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
31

"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: 24776412
ChEMBL ID
CHEMBL449966
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2600 nM
   TI
   LI
   LO
   TS
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 65 nM
   TI
   LI
   LO
   TS