tert-butyl 4-[(6-chloropyridin-2-yl)methyl]-4-hydroxypiperidine-1-carboxylate

• ChemBase编号: 798775
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)(O)Cc1nc(ccc1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cc1cccc(n1)Cl)OC(C)(C)C
• InChI: InChI=1S/C16H23ClN2O3/c1-15(2,3)22-14(20)19-9-7-16(21,8-10-19)11-12-5-4-6-13(17)18-12/h4-6,21H,7-11H2,1-3H3
• InChIKey: JOFZOWFZIPRHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(6-chloropyridin-2-yl)methyl]-4-hydroxypiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(6-chloropyridin-2-yl)methyl]-4-hydroxypiperidine-1-carboxylate
• 别名: tert-butyl 4-((6-chloropyridin-2-yl)methyl)-4-hydroxypiperidine-1-carboxylate

登记号

• CAS号: 1184932-41-9

理论计算性质

• Acid pKa: 14.433122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9816262
• LogD (pH = 7.4): 1.9816498
• Log P: 1.9816501
• 摩尔折射率: 85.8014 cm^3
• 极化性: 33.37388 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%