[1-(4-fluorobenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 333782
• 分子式: C21H21F4NO2
• 平均质量: 395.3905528
• 单一同位素质量: 395.1508418
• SMILES: C(c1c(CC2(CCN(C(=O)c3ccc(cc3)F)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)F)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H21F4NO2/c22-17-7-5-15(6-8-17)19(28)26-11-9-20(14-27,10-12-26)13-16-3-1-2-4-18(16)21(23,24)25/h1-8,27H,9-14H2
• InChIKey: UDFFQXRANWOPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-fluorobenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(4-fluorobenzoyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(4-fluorobenzoyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.026822
• LogD (pH = 7.4): 4.0268226
• Log P: 4.0268226
• 摩尔折射率: 98.7563 cm^3
• 极化性: 36.24328 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: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4