methyl 4-methylpiperidine-4-carboxylate

• ChemBase编号: 309590
• 分子式: C8H15NO2
• 平均质量: 157.2102
• 单一同位素质量: 157.11027873
• SMILES: C(=O)(C1(CCNCC1)C)OC
• Canonical SMILES: COC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C8H15NO2/c1-8(7(10)11-2)3-5-9-6-4-8/h9H,3-6H2,1-2H3
• InChIKey: KMROKLMQVGAOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methylpiperidine-4-carboxylate
• IUPAC传统名: methyl 4-methylpiperidine-4-carboxylate
• 别名: methyl 4-methyl-4-piperidinecarboxylate

登记号

• CAS号: 892493-16-2
• MDL号: MFCD13178892

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6075711
• LogD (pH = 7.4): -1.61419
• Log P: 0.5821405
• 摩尔折射率: 42.3454 cm^3
• 极化性: 17.03371 Å^3
• 极化表面积: 38.33 Å^2