[(4-fluoro-3-methylphenyl)methyl](methyl)[1-(pyridin-2-yl)propyl]amine

• ChemBase编号: 747953
• 分子式: C17H21FN2
• 平均质量: 272.3604432
• 单一同位素质量: 272.1688769
• SMILES: N(C(c1ncccc1)CC)(Cc1cc(c(cc1)F)C)C
• Canonical SMILES: CCC(c1ccccn1)N(Cc1ccc(c(c1)C)F)C
• InChI: InChI=1S/C17H21FN2/c1-4-17(16-7-5-6-10-19-16)20(3)12-14-8-9-15(18)13(2)11-14/h5-11,17H,4,12H2,1-3H3
• InChIKey: LFWYJVJURFIPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methylphenyl)methyl](methyl)[1-(pyridin-2-yl)propyl]amine
• IUPAC传统名: [(4-fluoro-3-methylphenyl)methyl](methyl)[1-(pyridin-2-yl)propyl]amine
• 别名: (4-fluoro-3-methylbenzyl)methyl(1-pyridin-2-ylpropyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1184661
• LogD (pH = 7.4): 3.8080385
• Log P: 4.250325
• 摩尔折射率: 80.8097 cm^3
• 极化性: 31.173471 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: 3.73
• LOG S: -2.06
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5