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

• ChemBase编号: 309345
• 分子式: C8H13NO3
• 平均质量: 171.19372
• 单一同位素质量: 171.08954328
• SMILES: C1(C(=O)OC)C(=O)CCN(C1)C
• Canonical SMILES: COC(=O)C1CN(C)CCC1=O
• InChI: InChI=1S/C8H13NO3/c1-9-4-3-7(10)6(5-9)8(11)12-2/h6H,3-5H2,1-2H3
• InChIKey: BKCOINBLEJIZGR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 13221-89-1
• MDL号: MFCD03447989

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47815958
• LogD (pH = 7.4): 0.2516495
• Log P: 0.053705726
• 摩尔折射率: 43.5243 cm^3
• 极化性: 17.146952 Å^3
• 极化表面积: 46.61 Å^2