2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(piperidin-3-yl)propanoic acid

• ChemBase编号: 813172
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C(=O)(C(CC1CCCNC1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(NC(C(=O)O)CC1CCCNC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H26N2O4/c26-22(27)21(12-15-6-5-11-24-13-15)25-23(28)29-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20-21,24H,5-6,11-14H2,(H,25,28)(H,26,27)
• InChIKey: XMUBNCKNRPJCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(piperidin-3-yl)propanoic acid
• IUPAC传统名: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(piperidin-3-yl)propanoic acid
• 别名: 2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-PIPERIDIN-3-YL-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.620814
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7612477
• LogD (pH = 7.4): 0.7652817
• Log P: 0.76557654
• 摩尔折射率: 109.4039 cm^3
• 极化性: 44.002422 Å^3
• 极化表面积: 87.66 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: 98%