N-methyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 373632
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-30-28(34)25-20-31(17-8-12-22-10-4-2-5-11-22)21-26(27(25)33)29(35)32-18-9-15-24(16-19-32)23-13-6-3-7-14-23/h2-7,10-11,13-14,20-21,24H,8-9,12,15-19H2,1H3,(H,30,34)
• InChIKey: WOWIAEMAYSWQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1-(3-phenylpropyl)pyridine-3-carboxamide
• Synonyms: N-methyl-4-oxo-5-[(4-phenyl-1-azepanyl)carbonyl]-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0618887
• LogD (pH = 7.4): 4.0618896
• Log P: 4.0618896
• Molar Refractivity: 138.7494 cm^3
• Polarizability: 52.840446 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: 2.66
• LOG S: -7.18
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7