methyl(quinolin-3-ylmethyl)(3,3,3-trifluoro-2-methylpropyl)amine

• ChemBase编号: 769922
• 分子式: C15H17F3N2
• 平均质量: 282.3040896
• 单一同位素质量: 282.13438321
• SMILES: C(C(CN(Cc1cc2c(nc1)cccc2)C)C)(F)(F)F
• Canonical SMILES: CN(CC(C(F)(F)F)C)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C15H17F3N2/c1-11(15(16,17)18)9-20(2)10-12-7-13-5-3-4-6-14(13)19-8-12/h3-8,11H,9-10H2,1-2H3
• InChIKey: PTAJGSUNHOPZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-3-ylmethyl)(3,3,3-trifluoro-2-methylpropyl)amine
• IUPAC传统名: methyl(quinolin-3-ylmethyl)(3,3,3-trifluoro-2-methylpropyl)amine
• 别名: 3,3,3-trifluoro-N,2-dimethyl-N-(quinolin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2049474
• LogD (pH = 7.4): 2.9575639
• Log P: 3.552335
• 摩尔折射率: 73.0471 cm^3
• 极化性: 28.600342 Å^3
• 极化表面积: 16.13 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: 3.37
• LOG S: -3.13
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5