tert-butyl 4-cyano-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 800780
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C1(CCN(CC1)C1(CCN(CC1)C(=O)OC(C)(C)C)C#N)O
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)OC(C)(C)C)N1CCC(CC1)O
• InChI: InChI=1S/C16H27N3O3/c1-15(2,3)22-14(21)18-10-6-16(12-17,7-11-18)19-8-4-13(20)5-9-19/h13,20H,4-11H2,1-3H3
• InChIKey: SAXCOPHNOZELEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-cyano-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-cyano-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
• 别名: tert-butyl 4'-cyano-4-hydroxy-1,4'- bipiperidine-1'-carboxylate

登记号

• CAS号: 501446-66-8

理论计算性质

• Acid pKa: 15.179138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.024003206
• LogD (pH = 7.4): 0.19559965
• Log P: 0.19925962
• 摩尔折射率: 83.9676 cm^3
• 极化性: 32.66046 Å^3
• 极化表面积: 76.8 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