ethyl 4-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 669855
• 分子式: C24H34N4O5
• 平均质量: 458.55056
• 单一同位素质量: 458.25292021
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C24H34N4O5/c1-2-33-24(32)27-13-11-26(12-14-27)23(31)20-16-28(18-9-10-18)15-19(21(20)29)22(30)25-17-7-5-3-4-6-8-17/h15-18H,2-14H2,1H3,(H,25,30)
• InChIKey: VGOOYPFROQYUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(cycloheptylamino)carbonyl]-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.228894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6479447
• LogD (pH = 7.4): 1.6479454
• Log P: 1.6479455
• 摩尔折射率: 122.9141 cm^3
• 极化性: 47.130573 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -6.29
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4