methyl[1-(pyridin-4-yl)ethyl]{[2-(trifluoromethoxy)phenyl]methyl}amine

• ChemBase编号: 326978
• 分子式: C16H17F3N2O
• 平均质量: 310.3141896
• 单一同位素质量: 310.12929783
• SMILES: C(Oc1c(CN(C(c2ccncc2)C)C)cccc1)(F)(F)F
• Canonical SMILES: CC(N(Cc1ccccc1OC(F)(F)F)C)c1ccncc1
• InChI: InChI=1S/C16H17F3N2O/c1-12(13-7-9-20-10-8-13)21(2)11-14-5-3-4-6-15(14)22-16(17,18)19/h3-10,12H,11H2,1-2H3
• InChIKey: NFEHJIMDBIRVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-4-yl)ethyl]{[2-(trifluoromethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl[1-(pyridin-4-yl)ethyl]{[2-(trifluoromethoxy)phenyl]methyl}amine
• 别名: N-methyl-1-pyridin-4-yl-N-[2-(trifluoromethoxy)benzyl]ethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.27

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0801113
• LogD (pH = 7.4): 3.7882485
• Log P: 4.2691298
• 摩尔折射率: 74.5455 cm^3
• 极化性: 29.60377 Å^3
• 极化表面积: 25.36 Å^2