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

• ChemBase编号: 660672
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCCCC2c2cccnc2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C24H32N4O3/c1-16(2)13-27-14-19(23(30)26-17(3)4)22(29)20(15-27)24(31)28-11-6-5-9-21(28)18-8-7-10-25-12-18/h7-8,10,12,14-17,21H,5-6,9,11,13H2,1-4H3,(H,26,30)
• InChIKey: HEJLWJGZHKWPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-oxo-N-(propan-2-yl)-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-methylpropyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: 1-isobutyl-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: 15.138138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.254461
• LogD (pH = 7.4): 2.3220959
• Log P: 2.3230488
• 摩尔折射率: 120.5737 cm^3
• 极化性: 46.105873 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: 1.19
• LOG S: -4.96
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4