1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 546029
• 分子式: C18H25F4N3
• 平均质量: 359.4048128
• 单一同位素质量: 359.1984607
• SMILES: C(c1cc(c(CN2CCN(C3CCN(CC3)C)CC2)cc1)F)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C18H25F4N3/c1-23-6-4-16(5-7-23)25-10-8-24(9-11-25)13-14-2-3-15(12-17(14)19)18(20,21)22/h2-3,12,16H,4-11,13H2,1H3
• InChIKey: RJQFGKLPKHNLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[2-fluoro-4-(trifluoromethyl)benzyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9769181
• LogD (pH = 7.4): 0.8759485
• Log P: 2.8091187
• 摩尔折射率: 92.292 cm^3
• 极化性: 34.3953 Å^3
• 极化表面积: 9.72 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: 1.98
• LOG S: -2.5
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4