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

• ChemBase编号: 284532
• 分子式: C17H21F4NO3
• 平均质量: 363.3471528
• 单一同位素质量: 363.14575642
• SMILES: c1(C(F)(F)F)cc(C2C(CN(C(=O)OC(C)(C)C)CC2)O)ccc1F
• Canonical SMILES: OC1CN(CCC1c1ccc(c(c1)C(F)(F)F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21F4NO3/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/h4-5,8,11,14,23H,6-7,9H2,1-3H3
• InChIKey: BNQFABUTGTXSRW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502188
• PubChem SID: 180670063
• PubChem CID: 54596026

理论计算性质

• Acid pKa: 14.456228
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3851044
• LogD (pH = 7.4): 3.3851042
• Log P: 3.3851044
• 摩尔折射率: 83.9487 cm^3
• 极化性: 31.490564 Å^3
• 极化表面积: 49.77 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): 4.191

产品相关信息

• 纯度: 95%