(9H-fluoren-9-yl)methyl 4-cyanopiperidine-1-carboxylate

• ChemBase编号: 800294
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: C1(CCN(CC1)C(=O)OCC1c2ccccc2c2ccccc12)C#N
• Canonical SMILES: N#CC1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20N2O2/c22-13-15-9-11-23(12-10-15)21(24)25-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-12,14H2
• InChIKey: RASKRSBORLJDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9H-fluoren-9-yl)methyl 4-cyanopiperidine-1-carboxylate
• IUPAC传统名: 9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
• 别名: 4-Cyano-piperidine-1-carboxylic acid 9H-fluoren-9-ylmethyl ester

登记号

• CAS号: 391248-16-1

理论计算性质

• Acid pKa: 17.404562
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.353305
• LogD (pH = 7.4): 3.353305
• Log P: 3.353305
• 摩尔折射率: 96.2565 cm^3
• 极化性: 38.142666 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%