methyl 3-ethylpiperidine-3-carboxylate

• ChemBase编号: 309533
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: C1(C(=O)OC)(CNCCC1)CC
• Canonical SMILES: COC(=O)C1(CC)CCCNC1
• InChI: InChI=1S/C9H17NO2/c1-3-9(8(11)12-2)5-4-6-10-7-9/h10H,3-7H2,1-2H3
• InChIKey: AQMVNIAPISYBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-ethylpiperidine-3-carboxylate
• IUPAC传统名: methyl 3-ethylpiperidine-3-carboxylate
• 别名: methyl 3-ethyl-3-piperidinecarboxylate

登记号

• MDL号: MFCD18273236

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9806538
• LogD (pH = 7.4): -0.8379301
• Log P: 1.1826167
• 摩尔折射率: 46.7924 cm^3
• 极化性: 18.871552 Å^3
• 极化表面积: 38.33 Å^2