1-({6-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 653775
• 分子式: C18H19F4N3
• 平均质量: 353.3571728
• 单一同位素质量: 353.1515105
• SMILES: C(c1cc(c2ncc(CN3CCN(CC3)C)cc2)cc(c1)F)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F4N3/c1-24-4-6-25(7-5-24)12-13-2-3-17(23-11-13)14-8-15(18(20,21)22)10-16(19)9-14/h2-3,8-11H,4-7,12H2,1H3
• InChIKey: ZDHUOXOLTWNZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({6-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({6-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93004036
• LogD (pH = 7.4): 2.7047782
• Log P: 3.5977159
• 摩尔折射率: 89.4482 cm^3
• 极化性: 34.370712 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: 2.17
• LOG S: -2.62
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4