3-ethyl-1-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 770158
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(=O)cc([nH]c1)C
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1c[nH]c(cc1=O)C)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-3-15(14(20)21)5-4-6-17(9-15)13(19)11-8-16-10(2)7-12(11)18/h7-8H,3-6,9H2,1-2H3,(H,16,18)(H,20,21)
• InChIKey: MGNRVSZVXOSSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1707497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41333863
• LogD (pH = 7.4): -2.1200807
• Log P: 0.93307805
• 摩尔折射率: 78.4553 cm^3
• 极化性: 29.407845 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.48
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3