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

• ChemBase编号: 774019
• 分子式: C15H16F3N3
• 平均质量: 295.3028496
• 单一同位素质量: 295.12963219
• SMILES: C(c1ncc(CN(C(c2ncccc2)C)C)cc1)(F)(F)F
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3/c1-11(13-5-3-4-8-19-13)21(2)10-12-6-7-14(20-9-12)15(16,17)18/h3-9,11H,10H2,1-2H3
• InChIKey: MJAHKHBGYWSLBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7654141
• LogD (pH = 7.4): 3.0129268
• Log P: 3.1177058
• 摩尔折射率: 74.4729 cm^3
• 极化性: 28.016962 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -0.83
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4