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

• ChemBase编号: 718757
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1c1cccnc1)C1CCCCC1
• InChI: InChI=1S/C27H36N4O3/c1-2-3-15-29-26(33)22-18-30(21-11-5-4-6-12-21)19-23(25(22)32)27(34)31-16-8-7-13-24(31)20-10-9-14-28-17-20/h9-10,14,17-19,21,24H,2-8,11-13,15-16H2,1H3,(H,29,33)
• InChIKey: DADOENRDCQAONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.273388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3599446
• LogD (pH = 7.4): 3.4275792
• Log P: 3.4285321
• 摩尔折射率: 132.5499 cm^3
• 极化性: 50.89962 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.73
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5