1-{2-[5-(2-cyanophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 669280
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1(c(ncn1CCN1CC(C(=O)N)CCC1)c1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1n(CCN2CCCC(C2)C(=O)N)cnc1c1ccccc1
• InChI: InChI=1S/C24H25N5O/c25-15-19-9-4-5-11-21(19)23-22(18-7-2-1-3-8-18)27-17-29(23)14-13-28-12-6-10-20(16-28)24(26)30/h1-5,7-9,11,17,20H,6,10,12-14,16H2,(H2,26,30)
• InChIKey: RFTHRTPXYBOOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(2-cyanophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[5-(2-cyanophenyl)-4-phenylimidazol-1-yl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-{2-[5-(2-cyanophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.63
• LOG S: -4.63
• Polar Surface Area: 87.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 117.4782 cm^3
• Polarizability: 47.601753 Å^3
• Polar Surface Area: 87.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.125015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4985384
• LogD (pH = 7.4): 0.92448956
• Log P: 2.9755702