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

• ChemBase编号: 335657
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C24H28N4O4/c1-25-23(31)19-14-27(17-8-4-2-5-9-17)15-20(22(19)30)24(32)26-12-13-28(21(29)16-26)18-10-6-3-7-11-18/h3,6-7,10-11,14-15,17H,2,4-5,8-9,12-13,16H2,1H3,(H,25,31)
• InChIKey: RZCFCFDGMGVKLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2925253
• LogD (pH = 7.4): 1.2925255
• Log P: 1.2925256
• 摩尔折射率: 119.9172 cm^3
• 极化性: 45.65717 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.11
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 4