1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 616599
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1cccn(c1=O)C)C(=O)O)C
• InChI: InChI=1S/C18H24N2O4/c1-13(2)7-9-18(17(23)24)8-5-11-20(12-18)16(22)14-6-4-10-19(3)15(14)21/h4,6-7,10H,5,8-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: MGRBZURIBYZOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-methyl-2-oxopyridine-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[(1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4416356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37506172
• LogD (pH = 7.4): -1.3871998
• Log P: 1.4683686
• 摩尔折射率: 92.5624 cm^3
• 极化性: 34.658203 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.69
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4