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

• ChemBase编号: 586617
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C27H30N4O3/c1-19(2)29-26(33)22-17-30(16-20-9-4-3-5-10-20)18-23(25(22)32)27(34)31-14-7-6-12-24(31)21-11-8-13-28-15-21/h3-5,8-11,13,15,17-19,24H,6-7,12,14,16H2,1-2H3,(H,29,33)
• InChIKey: MQWHPJGQGRDOTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.076416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.734631
• LogD (pH = 7.4): 2.802266
• Log P: 2.8032188
• 摩尔折射率: 131.4421 cm^3
• 极化性: 50.16815 Å^3
• 极化表面积: 82.61 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: -5.8
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5