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

• ChemBase编号: 311708
• 分子式: C9H15NO3
• 平均质量: 185.2203
• 单一同位素质量: 185.10519335
• SMILES: C1(C(=O)OC)C(=O)CCN(C1)CC
• Canonical SMILES: CCN1CCC(=O)C(C1)C(=O)OC
• InChI: InChI=1S/C9H15NO3/c1-3-10-5-4-8(11)7(6-10)9(12)13-2/h7H,3-6H2,1-2H3
• InChIKey: LBJQXRUNQYWMST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 24318-88-5
• MDL号: MFCD09836251

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35457563
• LogD (pH = 7.4): 0.5704062
• Log P: 0.41051367
• 摩尔折射率: 48.2729 cm^3
• 极化性: 18.976479 Å^3
• 极化表面积: 46.61 Å^2