tert-butyl 3-oxo-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate

• ChemBase编号: 284561
• 分子式: C17H20F3NO3
• 平均质量: 343.3408096
• 单一同位素质量: 343.13952817
• SMILES: C(=O)(N1CC(=O)C(c2c(C(F)(F)F)cccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1ccccc1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H20F3NO3/c1-16(2,3)24-15(23)21-9-8-12(14(22)10-21)11-6-4-5-7-13(11)17(18,19)20/h4-7,12H,8-10H2,1-3H3
• InChIKey: MKIZXFQAHVTDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-oxo-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-oxo-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• 别名: tert-butyl 3-oxo-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate

登记号

• MDL号: MFCD20502214
• PubChem SID: 180670092
• PubChem CID: 54596054

理论计算性质

• Acid pKa: 13.640164
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6795652
• LogD (pH = 7.4): 3.679565
• Log P: 3.6795652
• 摩尔折射率: 82.8627 cm^3
• 极化性: 31.135561 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.08

产品相关信息

• 纯度: 95%