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

• ChemBase编号: 481485
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C27H34N4O3/c1-19-7-9-21(10-8-19)29-13-15-30(16-14-29)27(34)24-18-31(22-11-12-22)17-23(25(24)32)26(33)28-20-5-3-2-4-6-20/h7-10,17-18,20,22H,2-6,11-16H2,1H3,(H,28,33)
• InChIKey: MKDNKEFMDIRRRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1732855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3952959
• LogD (pH = 7.4): 3.4048023
• Log P: 3.4049249
• 摩尔折射率: 133.2094 cm^3
• 极化性: 50.29629 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -7.13
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5