4-[(tert-butoxy)carbonyl]-4-methylpiperidine-1-carboxylic acid

• ChemBase编号: 801069
• 分子式: C12H21NO4
• 平均质量: 243.29944
• 单一同位素质量: 243.14705816
• SMILES: C1(CCN(CC1)C(=O)O)(C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(C1(C)CCN(CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-9(14)12(4)5-7-13(8-6-12)10(15)16/h5-8H2,1-4H3,(H,15,16)
• InChIKey: BABSBGDXVAPBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(tert-butoxy)carbonyl]-4-methylpiperidine-1-carboxylic acid
• IUPAC传统名: 4-(tert-butoxycarbonyl)-4-methylpiperidine-1-carboxylic acid
• 别名: 4-Methyl-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester

登记号

• CAS号: 189321-63-9

理论计算性质

• Acid pKa: 4.197566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3984503
• LogD (pH = 7.4): -1.3156716
• Log P: 1.7194395
• 摩尔折射率: 62.5714 cm^3
• 极化性: 24.582556 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%