ethyl 4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-amido)piperidine-1-carboxylate

• ChemBase编号: 511716
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H23N3O4/c1-4-23-16(22)19-7-5-12(6-8-19)18-15(21)13-10(2)9-11(3)17-14(13)20/h9,12H,4-8H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: ZRBKKTOMSWWFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4,6-dimethyl-2-oxo-1H-pyridine-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.034838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30392954
• LogD (pH = 7.4): -0.30401722
• Log P: -0.30392802
• 摩尔折射率: 87.0341 cm^3
• 极化性: 32.63724 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.05
• LOG S: -2.9
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4