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

• ChemBase编号: 284518
• 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(c2cc(C(F)(F)F)ccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H20F3NO3/c1-16(2,3)24-15(23)21-8-7-13(14(22)10-21)11-5-4-6-12(9-11)17(18,19)20/h4-6,9,13H,7-8,10H2,1-3H3
• InChIKey: JAIKJLZAQPHIEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502177
• PubChem SID: 180670049
• PubChem CID: 54596014

理论计算性质

• Acid pKa: 14.248976
• 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: 31.135553 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%