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

• ChemBase编号: 670285
• 分子式: C21H22F3NO2
• 平均质量: 377.4000896
• 单一同位素质量: 377.16026361
• SMILES: C(c1cc(C2(CCN(CC2)Cc2ccc(C(=O)C)cc2)O)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(cc1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3NO2/c1-15(26)17-7-5-16(6-8-17)14-25-11-9-20(27,10-12-25)18-3-2-4-19(13-18)21(22,23)24/h2-8,13,27H,9-12,14H2,1H3
• InChIKey: ZWRPOEUNTDLQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.928627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2027061
• LogD (pH = 7.4): 2.886508
• Log P: 3.31644
• 摩尔折射率: 99.2037 cm^3
• 极化性: 37.088753 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.87
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5