N-benzyl-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 415289
• 分子式: C27H27ClN4O3
• 平均质量: 490.98128
• 单一同位素质量: 490.17716842
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C27H27ClN4O3/c28-23-8-4-5-9-24(23)30-12-14-31(15-13-30)27(35)22-18-32(20-10-11-20)17-21(25(22)33)26(34)29-16-19-6-2-1-3-7-19/h1-9,17-18,20H,10-16H2,(H,29,34)
• InChIKey: YCJVXLXDGLFKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-cyclopropyl-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-5-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.015077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.420747
• LogD (pH = 7.4): 3.4207509
• Log P: 3.4207509
• 摩尔折射率: 136.5714 cm^3
• 极化性: 51.521854 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: 1.31
• LOG S: -7.56
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6