(9H-fluoren-9-yl)methyl 3-cyanopiperidine-1-carboxylate

• ChemBase编号: 800293
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: C1CCN(CC1C#N)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: N#CC1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20N2O2/c22-12-15-6-5-11-23(13-15)21(24)25-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20H,5-6,11,13-14H2
• InChIKey: HWYCMBISZMDDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9H-fluoren-9-yl)methyl 3-cyanopiperidine-1-carboxylate
• IUPAC传统名: 9H-fluoren-9-ylmethyl 3-cyanopiperidine-1-carboxylate
• 别名: 3-Cyano-piperidine-1-carboxylic acid 9H-fluoren-9-ylmethyl ester

登记号

• CAS号: 886362-86-3

理论计算性质

• Acid pKa: 17.404562
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5092125
• LogD (pH = 7.4): 3.5092125
• Log P: 3.5092125
• 摩尔折射率: 96.1025 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: 97%