methyl(pyridin-3-ylmethyl)[2-(2,4,6-trifluorophenyl)ethyl]amine

• ChemBase编号: 330986
• 分子式: C15H15F3N2
• 平均质量: 280.2882096
• 单一同位素质量: 280.11873315
• SMILES: c1(c(cc(cc1F)F)F)CCN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cccnc1)CCc1c(F)cc(cc1F)F
• InChI: InChI=1S/C15H15F3N2/c1-20(10-11-3-2-5-19-9-11)6-4-13-14(17)7-12(16)8-15(13)18/h2-3,5,7-9H,4,6,10H2,1H3
• InChIKey: ICBRKWJGNZDLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl)[2-(2,4,6-trifluorophenyl)ethyl]amine
• IUPAC传统名: methyl(pyridin-3-ylmethyl)[2-(2,4,6-trifluorophenyl)ethyl]amine
• 别名: N-methyl-N-(3-pyridinylmethyl)-2-(2,4,6-trifluorophenyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.54692936
• LogD (pH = 7.4): 2.3206494
• Log P: 3.1382103
• 摩尔折射率: 72.4606 cm^3
• 极化性: 26.878492 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: 3.0
• LOG S: -2.63
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5