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

• ChemBase编号: 625645
• 分子式: C14H18F4N2O
• 平均质量: 306.2991328
• 单一同位素质量: 306.13552609
• SMILES: C(c1cc(c(CN2CC(N(CC2)C)CO)cc1)F)(F)(F)F
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C14H18F4N2O/c1-19-4-5-20(8-12(19)9-21)7-10-2-3-11(6-13(10)15)14(16,17)18/h2-3,6,12,21H,4-5,7-9H2,1H3
• InChIKey: JVUQQYBJVDKHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methylpiperazin-2-yl)methanol
• IUPAC传统名: (4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methylpiperazin-2-yl)methanol
• 别名: {4-[2-fluoro-4-(trifluoromethyl)benzyl]-1-methylpiperazin-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): -0.13729541
• LogD (pH = 7.4): 1.5964292
• Log P: 2.1519775
• 摩尔折射率: 72.8034 cm^3
• 极化性: 26.996141 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: 1.37
• LOG S: -1.6
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4