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

• ChemBase编号: 819272
• 分子式: C26H31ClN4O3
• 平均质量: 483.00234
• 单一同位素质量: 482.20846855
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1
• InChI: InChI=1S/C26H31ClN4O3/c27-18-5-4-8-21(15-18)29-11-13-30(14-12-29)26(34)23-17-31(20-9-10-20)16-22(24(23)32)25(33)28-19-6-2-1-3-7-19/h4-5,8,15-17,19-20H,1-3,6-7,9-14H2,(H,28,33)
• InChIKey: BOPHJQZUCLLYLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4954977
• LogD (pH = 7.4): 3.4955475
• Log P: 3.4955482
• 摩尔折射率: 132.973 cm^3
• 极化性: 50.420017 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -7.33
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5