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

• ChemBase编号: 440116
• 分子式: C27H27ClN4O3
• 平均质量: 490.98128
• 单一同位素质量: 490.17716842
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C27H27ClN4O3/c28-20-7-4-8-22(15-20)31-11-13-32(14-12-31)27(35)24-18-30(16-19-5-2-1-3-6-19)17-23(25(24)33)26(34)29-21-9-10-21/h1-8,15,17-18,21H,9-14,16H2,(H,29,34)
• InChIKey: WMWAYFFLPDARIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.084299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4207006
• LogD (pH = 7.4): 3.4207501
• Log P: 3.4207509
• 摩尔折射率: 136.5714 cm^3
• 极化性: 51.51832 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -6.93
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6