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

• ChemBase编号: 847107
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C26H30N4O4/c31-23-17-28(13-14-30(23)20-9-5-2-6-10-20)26(34)22-16-29(19-7-3-1-4-8-19)15-21(24(22)32)25(33)27-18-11-12-18/h2,5-6,9-10,15-16,18-19H,1,3-4,7-8,11-14,17H2,(H,27,33)
• InChIKey: SRWMASDINWLGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-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: 14.214588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7580898
• LogD (pH = 7.4): 1.75809
• Log P: 1.7580901
• 摩尔折射率: 127.1284 cm^3
• 极化性: 48.608913 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: 1.89
• LOG S: -5.91
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5