[(4-fluoro-3-methoxyphenyl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 820181
• 分子式: C16H19FN2O
• 平均质量: 274.3332632
• 单一同位素质量: 274.14814146
• SMILES: N(C(c1cnccc1)C)(Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C16H19FN2O/c1-12(14-5-4-8-18-10-14)19(2)11-13-6-7-15(17)16(9-13)20-3/h4-10,12H,11H2,1-3H3
• InChIKey: NUVHKRMKGPLDAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43858197
• LogD (pH = 7.4): 2.1912777
• Log P: 2.823049
• 摩尔折射率: 78.1548 cm^3
• 极化性: 30.074457 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: 2.56
• LOG S: -1.08
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5