4-[(benzyloxy)carbonyl]-4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)piperidine-1-carboxylic acid

• ChemBase编号: 813381
• 分子式: C29H28N2O6
• 平均质量: 500.54242
• 单一同位素质量: 500.19473663
• SMILES: C1(CCN(CC1)C(=O)O)(C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCN(CC1)C(=O)O)C(=O)OCc1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H28N2O6/c32-26(36-18-20-8-2-1-3-9-20)29(14-16-31(17-15-29)28(34)35)30-27(33)37-19-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,25H,14-19H2,(H,30,33)(H,34,35)
• InChIKey: MBGZLFKDEIBVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)carbonyl]-4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)piperidine-1-carboxylic acid
• IUPAC传统名: 4-[(benzyloxy)carbonyl]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidine-1-carboxylic acid
• 别名: 4-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PIPERIDINE-1,4-DICARBOXYLIC ACID MONOBENZYL ESTER

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 3.4981432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.308705
• LogD (pH = 7.4): 0.9262252
• Log P: 4.3021646
• 摩尔折射率: 136.0815 cm^3
• 极化性: 53.967083 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 8

分子性质

产品相关信息

• 纯度: 98%