1-methyl-4-({6-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)piperazine

• ChemBase编号: 378997
• 分子式: C18H20F3N3
• 平均质量: 335.3667096
• 单一同位素质量: 335.16093232
• SMILES: C(c1c(c2ncc(CN3CCN(CC3)C)cc2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3/c1-23-8-10-24(11-9-23)13-14-6-7-17(22-12-14)15-4-2-3-5-16(15)18(19,20)21/h2-7,12H,8-11,13H2,1H3
• InChIKey: ZEQHQASIDVBGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({6-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({6-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({6-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7935522
• LogD (pH = 7.4): 2.568119
• Log P: 3.455014
• 摩尔折射率: 89.2318 cm^3
• 极化性: 34.65161 Å^3
• 极化表面积: 19.37 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: 2.31
• LOG S: -2.61
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4