4-{[(benzyloxy)carbonyl]amino}-4-[(tert-butoxy)carbonyl]piperidine-1-carboxylic acid

• ChemBase编号: 800264
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: C1(CCN(CC1)C(=O)O)(C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC1(CCN(CC1)C(=O)O)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O6/c1-18(2,3)27-15(22)19(9-11-21(12-10-19)17(24)25)20-16(23)26-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: MUPWLCJWOXJUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(benzyloxy)carbonyl]amino}-4-[(tert-butoxy)carbonyl]piperidine-1-carboxylic acid
• IUPAC传统名: 4-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxycarbonyl)piperidine-1-carboxylic acid
• 别名: 4-Benzyloxycarbonylamino-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester

登记号

• CAS号: 288154-16-5

理论计算性质

• Acid pKa: 3.8193798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48675367
• LogD (pH = 7.4): -1.083142
• Log P: 2.1702337
• 摩尔折射率: 96.8747 cm^3
• 极化性: 37.937344 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%