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

• ChemBase编号: 852119
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: C(c1cc(CN2CCN(Cc3c(CO)cccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O/c21-20(22,23)19-7-3-4-16(12-19)13-24-8-10-25(11-9-24)14-17-5-1-2-6-18(17)15-26/h1-7,12,26H,8-11,13-15H2
• InChIKey: LHXSUPWXKZFVKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3275641
• LogD (pH = 7.4): 3.056566
• Log P: 3.596734
• 摩尔折射率: 98.053 cm^3
• 极化性: 36.6845 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.56
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6