1-cyclohexyl-N-cyclopropyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 339430
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C28H36N4O3/c1-20-6-5-7-21(16-20)17-30-12-14-31(15-13-30)28(35)25-19-32(23-8-3-2-4-9-23)18-24(26(25)33)27(34)29-22-10-11-22/h5-7,16,18-19,22-23H,2-4,8-15,17H2,1H3,(H,29,34)
• InChIKey: WGXKXLSNCVXSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-cyclopropyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-cyclopropyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxopyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.163525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2240136
• LogD (pH = 7.4): 3.1898947
• Log P: 3.238278
• 摩尔折射率: 137.3235 cm^3
• 极化性: 52.518517 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 2.35
• LOG S: -5.82
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6