tert-butyl 3-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate

• ChemBase编号: 282119
• 分子式: C11H18F3NO3
• 平均质量: 269.2607296
• 单一同位素质量: 269.1238781
• SMILES: C1(C(F)(F)F)(CN(C(=O)OC(C)(C)C)CCC1)O
• Canonical SMILES: O=C(N1CCCC(C1)(O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H18F3NO3/c1-9(2,3)18-8(16)15-6-4-5-10(17,7-15)11(12,13)14/h17H,4-7H2,1-3H3
• InChIKey: QYOHWKPQQOXOFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate
• 别名: tert-butyl 3-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate

登记号

• MDL号: MFCD16990770
• PubChem SID: 180667650
• PubChem CID: 50986438

理论计算性质

• Acid pKa: 10.8709345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7446402
• LogD (pH = 7.4): 1.7444954
• Log P: 1.744642
• 摩尔折射率: 58.5317 cm^3
• 极化性: 22.317965 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.65

产品相关信息

• 纯度: 95%