(1-{[2-(trifluoromethyl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 641534
• 分子式: C22H23F6NO
• 平均质量: 431.4145392
• 单一同位素质量: 431.16838368
• SMILES: C(c1c(CN2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccccc1C(F)(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F6NO/c23-21(24,25)18-6-3-4-16(12-18)13-20(15-30)8-10-29(11-9-20)14-17-5-1-2-7-19(17)22(26,27)28/h1-7,12,30H,8-11,13-15H2
• InChIKey: HTGZMTABAHLJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(trifluoromethyl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(trifluoromethyl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-[2-(trifluoromethyl)benzyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8658164
• LogD (pH = 7.4): 4.6365857
• Log P: 5.4053736
• 摩尔折射率: 104.1845 cm^3
• 极化性: 38.1484 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.4
• LOG S: -5.31
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5