ethyl 4-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-amido)piperidine-1-carboxylate

• ChemBase编号: 456653
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C18H27N3O4/c1-5-15-12(3)11-14(17(23)20(15)4)16(22)19-13-7-9-21(10-8-13)18(24)25-6-2/h11,13H,5-10H2,1-4H3,(H,19,22)
• InChIKey: MTBJEROURHLVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.24009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44226983
• LogD (pH = 7.4): 0.44227043
• Log P: 0.44227043
• 摩尔折射率: 96.4548 cm^3
• 极化性: 36.301823 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5