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

• ChemBase编号: 284560
• 分子式: C17H22F3NO3
• 平均质量: 345.3566896
• 单一同位素质量: 345.15517823
• SMILES: C(=O)(N1CC(C(c2c(C(F)(F)F)cccc2)CC1)O)OC(C)(C)C
• Canonical SMILES: OC1CN(CCC1c1ccccc1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22F3NO3/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/h4-7,12,14,22H,8-10H2,1-3H3
• InChIKey: DCGPFMBWRAEWML-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502213
• PubChem SID: 180670091
• PubChem CID: 54596053

理论计算性质

• Acid pKa: 14.415034
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2424023
• LogD (pH = 7.4): 3.2424023
• Log P: 3.2424023
• 摩尔折射率: 83.7323 cm^3
• 极化性: 31.66893 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): 4.048

产品相关信息

• 纯度: 95%