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

• ChemBase编号: 811714
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: C1(CCN(CC1)c1ccccc1)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCN(CC1)c1ccccc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H26N2O4/c30-25(31)27(14-16-29(17-15-27)19-8-2-1-3-9-19)28-26(32)33-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24H,14-18H2,(H,28,32)(H,30,31)
• InChIKey: VPJKOYSEQREAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1-phenylpiperidine-4-carboxylic acid
• 别名: 4-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-1-PHENYL-PIPERIDINE-4-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.744523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8247643
• LogD (pH = 7.4): 1.4350052
• Log P: 3.0157592
• 摩尔折射率: 126.0726 cm^3
• 极化性: 49.5332 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%