tert-butyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperidine-1-carboxylate

• ChemBase编号: 284533
• 分子式: C17H19F4NO3
• 平均质量: 361.3312728
• 单一同位素质量: 361.13010635
• SMILES: c1(C(F)(F)F)cc(C2C(=O)CN(C(=O)OC(C)(C)C)CC2)ccc1F
• Canonical SMILES: O=C1CN(CCC1c1ccc(c(c1)C(F)(F)F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H19F4NO3/c1-16(2,3)25-15(24)22-7-6-11(14(23)9-22)10-4-5-13(18)12(8-10)17(19,20)21/h4-5,8,11H,6-7,9H2,1-3H3
• InChIKey: SOQXTMKKRMCXBN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502189
• PubChem SID: 180670064
• PubChem CID: 54596027

理论计算性质

• Acid pKa: 13.887297
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.822267
• LogD (pH = 7.4): 3.8222668
• Log P: 3.822267
• 摩尔折射率: 83.0791 cm^3
• 极化性: 30.961895 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): 4.223

产品相关信息

• 纯度: 95%