9H-fluoren-9-ylmethyl N-(piperidin-3-ylmethyl)carbamate

• ChemBase编号: 53435
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NCC1CNCCC1
• Canonical SMILES: O=C(NCC1CCCNC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c24-21(23-13-15-6-5-11-22-12-15)25-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20,22H,5-6,11-14H2,(H,23,24)
• InChIKey: WZHGXXJVKXQRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9H-fluoren-9-ylmethyl N-(piperidin-3-ylmethyl)carbamate
• IUPAC传统名: 9H-fluoren-9-ylmethyl N-(piperidin-3-ylmethyl)carbamate
• 别名: 9H-fluoren-9-ylmethyl N-(piperidin-3-ylmethyl)carbamate; 9H-Fluoren-9-ylmethyl N-(piperidin-3-ylmethyl)-carbamate

登记号

• CAS号: 672310-14-4
• MDL号: MFCD03001743
• PubChem SID: 162058198
• PubChem CID: 2759176

理论计算性质

• Acid pKa: 15.75591
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.08341706
• LogD (pH = 7.4): 0.46128806
• Log P: 3.1444852
• 摩尔折射率: 98.8742 cm^3
• 极化性: 39.85188 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%