N-cycloheptyl-1-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 542311
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C27H32N4O4/c32-24-18-29(14-15-31(24)21-10-6-3-7-11-21)27(35)23-17-30(20-12-13-20)16-22(25(23)33)26(34)28-19-8-4-1-2-5-9-19/h3,6-7,10-11,16-17,19-20H,1-2,4-5,8-9,12-15,18H2,(H,28,34)
• InChIKey: JGSQVJPPXQCLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.221265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2026582
• LogD (pH = 7.4): 2.2026587
• Log P: 2.202659
• 摩尔折射率: 131.7294 cm^3
• 极化性: 50.445927 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.06
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5