N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 680850
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)8-9-22-20(26)17-13-23(12-16(3)4)14-18(19(17)25)21(27)24-10-6-5-7-11-24/h13-16H,5-12H2,1-4H3,(H,22,26)
• InChIKey: YEMGBMZGQOERAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-isobutyl-N-(3-methylbutyl)-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5940154
• LogD (pH = 7.4): 2.594016
• Log P: 2.594016
• 摩尔折射率: 107.7026 cm^3
• 极化性: 41.097874 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.24
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5