[(3,5-difluoro-4-methoxyphenyl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 836068
• 分子式: C16H18F2N2O
• 平均质量: 292.3237264
• 单一同位素质量: 292.13871965
• SMILES: c1(c(cc(CN(C(c2ccncc2)C)C)cc1F)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C16H18F2N2O/c1-11(13-4-6-19-7-5-13)20(2)10-12-8-14(17)16(21-3)15(18)9-12/h4-9,11H,10H2,1-3H3
• InChIKey: FJPADCVXDQDJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-difluoro-4-methoxyphenyl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(3,5-difluoro-4-methoxyphenyl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: (3,5-difluoro-4-methoxybenzyl)methyl(1-pyridin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8099227
• LogD (pH = 7.4): 2.507951
• Log P: 2.965751
• 摩尔折射率: 78.3712 cm^3
• 极化性: 29.757986 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: 2.66
• LOG S: -1.3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5