[4-fluoro-3-(2-methoxypyridin-3-yl)phenyl]methanamine

• ChemBase编号: 620865
• 分子式: C13H13FN2O
• 平均质量: 232.2535232
• 单一同位素质量: 232.10119127
• SMILES: c1(c2c(nccc2)OC)c(ccc(c1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)c1cccnc1OC)F
• InChI: InChI=1S/C13H13FN2O/c1-17-13-10(3-2-6-16-13)11-7-9(8-15)4-5-12(11)14/h2-7H,8,15H2,1H3
• InChIKey: BMOZHJSUXMRMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-fluoro-3-(2-methoxypyridin-3-yl)phenyl]methanamine
• IUPAC传统名: [4-fluoro-3-(2-methoxypyridin-3-yl)phenyl]methanamine
• 别名: 1-[4-fluoro-3-(2-methoxypyridin-3-yl)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86664706
• LogD (pH = 7.4): 0.16865419
• Log P: 2.1080554
• 摩尔折射率: 64.5038 cm^3
• 极化性: 25.921408 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.51
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3