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

• ChemBase ID: 650582
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C27H28N4O4/c1-28-26(34)22-17-29(14-8-11-20-9-4-2-5-10-20)18-23(25(22)33)27(35)30-15-16-31(24(32)19-30)21-12-6-3-7-13-21/h2-7,9-10,12-13,17-18H,8,11,14-16,19H2,1H3,(H,28,34)
• InChIKey: GOOFCSVGLJXCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9509578
• LogD (pH = 7.4): 1.950958
• Log P: 1.950958
• Molar Refractivity: 132.8716 cm^3
• Polarizability: 50.36014 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -5.97
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 7