1-cyclopentyl-N-(1,2-diphenylethyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 686726
• Molecular Formular: C31H35N3O3
• Molecular Mass: 497.6279
• Monoisotopic Mass: 497.267842
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(Cc1ccccc1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H35N3O3/c35-29-26(30(36)32-28(24-14-6-2-7-15-24)20-23-12-4-1-5-13-23)21-34(25-16-8-9-17-25)22-27(29)31(37)33-18-10-3-11-19-33/h1-2,4-7,12-15,21-22,25,28H,3,8-11,16-20H2,(H,32,36)
• InChIKey: LEKLGSMRPJZXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-(1,2-diphenylethyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-(1,2-diphenylethyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-(1,2-diphenylethyl)-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.866967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8908706
• LogD (pH = 7.4): 4.890871
• Log P: 4.890871
• Molar Refractivity: 145.5998 cm^3
• Polarizability: 55.86929 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -7.39
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7