2-[4-(3,3,3-trifluoro-2-methylpropyl)piperazin-1-yl]pyrazine

• ChemBase编号: 650938
• 分子式: C12H17F3N4
• 平均质量: 274.2853896
• 单一同位素质量: 274.14053122
• SMILES: C(C(CN1CCN(c2nccnc2)CC1)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C12H17F3N4/c1-10(12(13,14)15)9-18-4-6-19(7-5-18)11-8-16-2-3-17-11/h2-3,8,10H,4-7,9H2,1H3
• InChIKey: GHRNOELWBIOYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,3,3-trifluoro-2-methylpropyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2-[4-(3,3,3-trifluoro-2-methylpropyl)piperazin-1-yl]pyrazine
• 别名: 2-[4-(3,3,3-trifluoro-2-methylpropyl)piperazin-1-yl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16635732
• LogD (pH = 7.4): 1.5156271
• Log P: 1.6547251
• 摩尔折射率: 67.0615 cm^3
• 极化性: 24.514359 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 1.84
• LOG S: -1.76
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4