2-{6-[2-(dimethylamino)phenyl]pyridin-3-yl}acetic acid

• ChemBase编号: 850147
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(c(N(C)C)cccc1)c1ncc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1ccccc1N(C)C
• InChI: InChI=1S/C15H16N2O2/c1-17(2)14-6-4-3-5-12(14)13-8-7-11(10-16-13)9-15(18)19/h3-8,10H,9H2,1-2H3,(H,18,19)
• InChIKey: FLEGGRBIMZLFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[2-(dimethylamino)phenyl]pyridin-3-yl}acetic acid
• IUPAC传统名: {6-[2-(dimethylamino)phenyl]pyridin-3-yl}acetic acid
• 别名: {6-[2-(dimethylamino)phenyl]pyridin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8272915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0685486
• LogD (pH = 7.4): -0.57294536
• Log P: 1.7117642
• 摩尔折射率: 74.4015 cm^3
• 极化性: 29.39983 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.41
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4