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

• ChemBase编号: 581660
• 分子式: C21H25F3N2O
• 平均质量: 378.4312096
• 单一同位素质量: 378.19189809
• SMILES: N1(C(CN(Cc2cc(C(F)(F)F)ccc2)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O/c22-21(23,24)19-8-4-7-18(13-19)14-25-10-11-26(20(16-25)9-12-27)15-17-5-2-1-3-6-17/h1-8,13,20,27H,9-12,14-16H2
• InChIKey: AHNSHLDERBSYEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0699601
• LogD (pH = 7.4): 2.84151
• Log P: 3.7937086
• 摩尔折射率: 102.065 cm^3
• 极化性: 38.52352 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -2.37
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6