3-ethyl-1-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 827971
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCCC(C1)(CC)C(=O)O)C
• InChI: InChI=1S/C18H26N2O4/c1-5-18(17(23)24)8-7-9-19(11-18)15(21)14-12(3)10-13(4)20(6-2)16(14)22/h10H,5-9,11H2,1-4H3,(H,23,24)
• InChIKey: MUSVURBYIOUPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.188973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17088276
• LogD (pH = 7.4): -1.5409117
• Log P: 1.5000336
• 摩尔折射率: 92.8115 cm^3
• 极化性: 34.904343 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: 1.69
• LOG S: -3.08
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4