N-cycloheptyl-1-cyclopropyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 624618
• 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)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H36N4O3/c1-20-8-6-7-11-25(20)30-14-16-31(17-15-30)28(35)24-19-32(22-12-13-22)18-23(26(24)33)27(34)29-21-9-4-2-3-5-10-21/h6-8,11,18-19,21-22H,2-5,9-10,12-17H2,1H3,(H,29,34)
• InChIKey: BNQYMNCVGOSOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-cyclopropyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-cyclopropyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-5-{[4-(2-methylphenyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.210384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8437839
• LogD (pH = 7.4): 3.8494213
• Log P: 3.8494937
• 摩尔折射率: 137.8104 cm^3
• 极化性: 52.137196 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: 1.8
• LOG S: -7.38
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5