N-ethyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 462372
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C27H28N4O4/c1-2-28-26(34)22-17-29(14-13-20-9-5-3-6-10-20)18-23(25(22)33)27(35)30-15-16-31(24(32)19-30)21-11-7-4-8-12-21/h3-12,17-18H,2,13-16,19H2,1H3,(H,28,34)
• InChIKey: OHPKZAMYCZKEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-(2-phenylethyl)pyridine-3-carboxamide
• 别名: N-ethyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.2342825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8631971
• LogD (pH = 7.4): 1.8631973
• Log P: 1.8631973
• 摩尔折射率: 133.0192 cm^3
• 极化性: 50.35935 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: 2.13
• LOG S: -6.02
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 6