2-(3-fluoro-4-methoxyphenyl)-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

• ChemBase编号: 832248
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: N(C(c1cc(c(cc1)OC)F)C(=O)O)(Cc1c(cncc1)C)C
• Canonical SMILES: COc1ccc(cc1F)C(N(Cc1ccncc1C)C)C(=O)O
• InChI: InChI=1S/C17H19FN2O3/c1-11-9-19-7-6-13(11)10-20(2)16(17(21)22)12-4-5-15(23-3)14(18)8-12/h4-9,16H,10H2,1-3H3,(H,21,22)
• InChIKey: FNTAYHZNVFPCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid
• IUPAC传统名: (3-fluoro-4-methoxyphenyl)({methyl[(3-methylpyridin-4-yl)methyl]amino})acetic acid
• 别名: (3-fluoro-4-methoxyphenyl){methyl[(3-methylpyridin-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.0701627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17008129
• LogD (pH = 7.4): -0.14602318
• Log P: -0.12831798
• 摩尔折射率: 84.6071 cm^3
• 极化性: 32.38893 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.72
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6