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

• ChemBase编号: 388000
• 分子式: C15H21F3N2O
• 平均质量: 302.3352496
• 单一同位素质量: 302.16059796
• SMILES: C(c1cc(CN2CC(N(CC2)C)CCO)ccc1)(F)(F)F
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N2O/c1-19-6-7-20(11-14(19)5-8-21)10-12-3-2-4-13(9-12)15(16,17)18/h2-4,9,14,21H,5-8,10-11H2,1H3
• InChIKey: RBRMKPCSKJBROQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.595298
• LogD (pH = 7.4): 1.1787082
• Log P: 2.0692353
• 摩尔折射率: 77.4524 cm^3
• 极化性: 29.013899 Å^3
• 极化表面积: 26.71 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: 2.97
• LOG S: -1.47
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4