ethyl 1-ethyl-4-oxopiperidine-3-carboxylate

• ChemBase编号: 311709
• 分子式: C10H17NO3
• 平均质量: 199.24688
• 单一同位素质量: 199.12084341
• SMILES: C1(C(=O)OCC)C(=O)CCN(C1)CC
• Canonical SMILES: CCOC(=O)C1CN(CC)CCC1=O
• InChI: InChI=1S/C10H17NO3/c1-3-11-6-5-9(12)8(7-11)10(13)14-4-2/h8H,3-7H2,1-2H3
• InChIKey: ZKACXIUSAAGGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-4-oxopiperidine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-4-oxopiperidine-3-carboxylate
• 别名: ethyl 1-ethyl-4-oxo-3-piperidinecarboxylate hydrochloride

登记号

• CAS号: 99329-51-8
• MDL号: MFCD09836250

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10662427
• LogD (pH = 7.4): 0.93305093
• Log P: 0.76732165
• 摩尔折射率: 53.0215 cm^3
• 极化性: 20.8086 Å^3
• 极化表面积: 46.61 Å^2