[(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methyl]dimethylamine

• ChemBase编号: 832513
• 分子式: C16H22F4N2
• 平均质量: 318.3528928
• 单一同位素质量: 318.17191159
• SMILES: C(c1cc(c(CN2CCC(CN(C)C)CC2)cc1)F)(F)(F)F
• Canonical SMILES: CN(CC1CCN(CC1)Cc1ccc(cc1F)C(F)(F)F)C
• InChI: InChI=1S/C16H22F4N2/c1-21(2)10-12-5-7-22(8-6-12)11-13-3-4-14(9-15(13)17)16(18,19)20/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: CDZZFRCAKZQFEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.4894903
• LogD (pH = 7.4): 0.19407585
• Log P: 3.4225998
• 摩尔折射率: 81.0599 cm^3
• 极化性: 29.929937 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.93
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5