1-benzyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 731438
• 分子式: C26H27ClN4O3
• 平均质量: 478.97058
• 单一同位素质量: 478.17716842
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C26H27ClN4O3/c1-2-28-25(33)22-17-29(16-19-7-4-3-5-8-19)18-23(24(22)32)26(34)31-13-11-30(12-14-31)21-10-6-9-20(27)15-21/h3-10,15,17-18H,2,11-14,16H2,1H3,(H,28,33)
• InChIKey: OSOWMTUTRUEOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-ethyl-4-oxopyridine-3-carboxamide
• 别名: 1-benzyl-5-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-N-ethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.253662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.311944
• LogD (pH = 7.4): 3.3119936
• Log P: 3.3119943
• 摩尔折射率: 134.1088 cm^3
• 极化性: 50.403507 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -6.65
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5