1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 570121
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: C(c1cc(C2(CCN(C(=O)Cc3c(O)cccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cc1ccccc1O
• InChI: InChI=1S/C20H20F3NO3/c21-20(22,23)16-6-3-5-15(13-16)19(27)8-10-24(11-9-19)18(26)12-14-4-1-2-7-17(14)25/h1-7,13,25,27H,8-12H2
• InChIKey: BCHGDFSLXWDMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethanone
• 别名: 1-[(2-hydroxyphenyl)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.286096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7919176
• LogD (pH = 7.4): 2.7864132
• Log P: 2.7919881
• 摩尔折射率: 95.1623 cm^3
• 极化性: 35.57608 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.56
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4