2-[ethyl(pyridin-4-ylmethyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 790060
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: N(C(c1cc(c(cc1)F)C)C(=O)O)(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(c1ccc(c(c1)C)F)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C17H19FN2O2/c1-3-20(11-13-6-8-19-9-7-13)16(17(21)22)14-4-5-15(18)12(2)10-14/h4-10,16H,3,11H2,1-2H3,(H,21,22)
• InChIKey: KOIRKFAJWLLUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(pyridin-4-ylmethyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: [ethyl(pyridin-4-ylmethyl)amino](4-fluoro-3-methylphenyl)acetic acid
• 别名: [ethyl(pyridin-4-ylmethyl)amino](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2566956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37910825
• LogD (pH = 7.4): 0.383672
• Log P: 0.39095277
• 摩尔折射率: 82.8925 cm^3
• 极化性: 31.688114 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.74
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6