1-cyclopentyl-N-methyl-N-(2-methylpropyl)-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 592521
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC(C)C)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1)C1CCCC1)C)C
• InChI: InChI=1S/C27H34N4O4/c1-19(2)15-28(3)26(34)22-16-30(20-9-7-8-10-20)17-23(25(22)33)27(35)29-13-14-31(24(32)18-29)21-11-5-4-6-12-21/h4-6,11-12,16-17,19-20H,7-10,13-15,18H2,1-3H3
• InChIKey: PPPPLJRPFMUJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-(2-methylpropyl)-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-(2-methylpropyl)-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N-methyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.291745
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3159354
• LogD (pH = 7.4): 2.315936
• Log P: 2.315936
• 摩尔折射率: 133.9571 cm^3
• 极化性: 51.168713 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -5.0
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 5