N-cycloheptyl-1-cyclopropyl-5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 319046
• 分子式: C27H40N4O4
• 平均质量: 484.6309
• 单一同位素质量: 484.30495578
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)CC
• InChI: InChI=1S/C27H40N4O4/c1-3-29(4-2)26(34)19-10-9-15-30(16-19)27(35)23-18-31(21-13-14-21)17-22(24(23)32)25(33)28-20-11-7-5-6-8-12-20/h17-21H,3-16H2,1-2H3,(H,28,33)
• InChIKey: DIPTWMLRLCHLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-cyclopropyl-5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-cyclopropyl-5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-5-({3-[(diethylamino)carbonyl]-1-piperidinyl}carbonyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1304035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1808748
• LogD (pH = 7.4): 2.180876
• Log P: 2.180876
• 摩尔折射率: 135.5613 cm^3
• 极化性: 51.916374 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.46
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5