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

• ChemBase编号: 162558
• 分子式: C14H23NO4
• 平均质量: 269.33672
• 单一同位素质量: 269.16270822
• SMILES: C1CN(CCC1(C1CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C1CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-13(2,3)19-12(18)15-8-6-14(7-9-15,11(16)17)10-4-5-10/h10H,4-9H2,1-3H3,(H,16,17)
• InChIKey: VEGQCXJWRBSFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-4-cyclopropylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-4-cyclopropylpiperidine-4-carboxylic acid
• 别名: N-Boc-4-cyclopropylpiperidine-4-carboxylic Acid

登记号

• PubChem SID: 162256693
• PubChem CID: 71314157

理论计算性质

• Acid pKa: 4.469537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91950274
• LogD (pH = 7.4): -0.84614825
• Log P: 1.9873013
• 摩尔折射率: 69.9188 cm^3
• 极化性: 27.52776 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B646220

A 1,4-substituted piperidine derivative.