1-cyclohexyl-N-(2-methylpropyl)-4-oxo-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 627959
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccccn1)C1CCCCC1)C
• InChI: InChI=1S/C26H35N5O3/c1-19(2)16-28-25(33)21-17-31(20-8-4-3-5-9-20)18-22(24(21)32)26(34)30-14-12-29(13-15-30)23-10-6-7-11-27-23/h6-7,10-11,17-20H,3-5,8-9,12-16H2,1-2H3,(H,28,33)
• InChIKey: YMPKSEUZHNAIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(2-methylpropyl)-4-oxo-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(2-methylpropyl)-4-oxo-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-isobutyl-4-oxo-5-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.345325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.179991
• LogD (pH = 7.4): 3.0050914
• Log P: 3.0470273
• 摩尔折射率: 132.8578 cm^3
• 极化性: 50.209675 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -7.0
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5