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

• ChemBase编号: 800876
• 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)OCc1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1(CCN(CC1)C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O6/c1-18(2,3)27-16(23)20-19(9-11-21(12-10-19)17(24)25)15(22)26-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: APJBDRNQOIQNOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 252720-32-4

理论计算性质

• Acid pKa: 3.3550165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03970951
• LogD (pH = 7.4): -1.24362
• Log P: 2.1702337
• 摩尔折射率: 96.8747 cm^3
• 极化性: 37.93735 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%