5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-N-cyclohexyl-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 660614
• 分子式: C27H33ClN4O3
• 平均质量: 497.02892
• 单一同位素质量: 496.22411862
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C27H33ClN4O3/c1-18-7-8-19(28)15-24(18)30-11-13-31(14-12-30)27(35)23-17-32(21-9-10-21)16-22(25(23)33)26(34)29-20-5-3-2-4-6-20/h7-8,15-17,20-21H,2-6,9-14H2,1H3,(H,29,34)
• InChIKey: WYXIPJLNPWHVJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.162414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.008888
• LogD (pH = 7.4): 4.008969
• Log P: 4.00897
• 摩尔折射率: 138.0142 cm^3
• 极化性: 52.177864 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: 2.13
• LOG S: -7.78
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5