[(3,5-difluoro-4-methoxyphenyl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 433722
• 分子式: C16H18F2N2O
• 平均质量: 292.3237264
• 单一同位素质量: 292.13871965
• SMILES: c1(c(cc(cc1F)CN(Cc1ncccc1C)C)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C16H18F2N2O/c1-11-5-4-6-19-15(11)10-20(2)9-12-7-13(17)16(21-3)14(18)8-12/h4-8H,9-10H2,1-3H3
• InChIKey: XCVFUOGGLJDHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-difluoro-4-methoxyphenyl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(3,5-difluoro-4-methoxyphenyl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: (3,5-difluoro-4-methoxybenzyl)methyl[(3-methylpyridin-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0434232
• LogD (pH = 7.4): 3.0843909
• Log P: 3.1440692
• 摩尔折射率: 78.4714 cm^3
• 极化性: 29.68548 Å^3
• 极化表面积: 25.36 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: 2.77
• LOG S: -1.39
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5