methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

• ChemBase编号: 430593
• 分子式: C17H20F3N3
• 平均质量: 323.3560096
• 单一同位素质量: 323.16093232
• SMILES: C(c1ncc(CN(C(Cc2nccc(c2)C)C)C)cc1)(F)(F)F
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3/c1-12-6-7-21-15(8-12)9-13(2)23(3)11-14-4-5-16(22-10-14)17(18,19)20/h4-8,10,13H,9,11H2,1-3H3
• InChIKey: FWYNTLHCDOAHPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73775506
• LogD (pH = 7.4): 2.5085351
• Log P: 3.7159507
• 摩尔折射率: 84.1384 cm^3
• 极化性: 31.524294 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.74
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5