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

• ChemBase编号: 357304
• 分子式: C14H19F3N2O
• 平均质量: 288.3086696
• 单一同位素质量: 288.1449479
• SMILES: C(c1c(CN2CC(N(CC2)C)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H19F3N2O/c1-18-6-7-19(9-12(18)10-20)8-11-4-2-3-5-13(11)14(15,16)17/h2-5,12,20H,6-10H2,1H3
• InChIKey: ILQKVDRJXPZOOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3700003
• LogD (pH = 7.4): 1.3817183
• Log P: 2.0092757
• 摩尔折射率: 72.587 cm^3
• 极化性: 27.192028 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.56
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4