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

• ChemBase编号: 346827
• 分子式: C17H18F3N3
• 平均质量: 321.3401296
• 单一同位素质量: 321.14528225
• SMILES: C(c1ccc(CN2CCN(c3cnccc3)CC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CN1CCN(CC1)c1cccnc1)(F)F
• InChI: InChI=1S/C17H18F3N3/c18-17(19,20)15-5-3-14(4-6-15)13-22-8-10-23(11-9-22)16-2-1-7-21-12-16/h1-7,12H,8-11,13H2
• InChIKey: PWCNOJVITMTXHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1154557
• LogD (pH = 7.4): 2.9129546
• Log P: 3.3130584
• 摩尔折射率: 84.9661 cm^3
• 极化性: 31.143623 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.94
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4