2-{6-[4-(1-cyano-1-methylethyl)phenyl]pyridin-3-yl}acetic acid

• ChemBase编号: 480844
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: n1c(c2ccc(C(C#N)(C)C)cc2)ccc(c1)CC(=O)O
• Canonical SMILES: N#CC(c1ccc(cc1)c1ccc(cn1)CC(=O)O)(C)C
• InChI: InChI=1S/C17H16N2O2/c1-17(2,11-18)14-6-4-13(5-7-14)15-8-3-12(10-19-15)9-16(20)21/h3-8,10H,9H2,1-2H3,(H,20,21)
• InChIKey: LODSHUQHBBBSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(1-cyano-1-methylethyl)phenyl]pyridin-3-yl}acetic acid
• IUPAC传统名: {6-[4-(1-cyano-1-methylethyl)phenyl]pyridin-3-yl}acetic acid
• 别名: {6-[4-(1-cyano-1-methylethyl)phenyl]pyridin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.628548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8809294
• LogD (pH = 7.4): 0.20530508
• Log P: 2.5257657
• 摩尔折射率: 79.3353 cm^3
• 极化性: 31.778471 Å^3
• 极化表面积: 73.98 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.69
• 极化表面积: 73.98 Å^2
• 可自由旋转的化学键: 4