1-(pyridin-3-ylmethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase编号: 387049
• 分子式: C16H17F3N4
• 平均质量: 322.3281896
• 单一同位素质量: 322.14053122
• SMILES: C(c1cnc(N2CCN(Cc3cnccc3)CC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCN(CC1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C16H17F3N4/c17-16(18,19)14-3-4-15(21-11-14)23-8-6-22(7-9-23)12-13-2-1-5-20-10-13/h1-5,10-11H,6-9,12H2
• InChIKey: SBEYXRXTEKZPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• 别名: 1-(pyridin-3-ylmethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0737246
• LogD (pH = 7.4): 2.514174
• Log P: 2.6898434
• 摩尔折射率: 83.1227 cm^3
• 极化性: 30.298923 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: 1.9
• LOG S: -0.87
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3