1-[(2-methylphenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

• ChemBase编号: 760900
• 分子式: C16H23F3N2
• 平均质量: 300.3624296
• 单一同位素质量: 300.18133341
• SMILES: C(C(CN1CCN(Cc2c(C)cccc2)CC1)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)CN1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C16H23F3N2/c1-13-5-3-4-6-15(13)12-21-9-7-20(8-10-21)11-14(2)16(17,18)19/h3-6,14H,7-12H2,1-2H3
• InChIKey: XHZXJVXUBXCOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• 别名: 1-(2-methylbenzyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.885824
• LogD (pH = 7.4): 2.6733303
• Log P: 3.7252676
• 摩尔折射率: 80.2171 cm^3
• 极化性: 30.112644 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.87
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5