5-{3-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carboxylic acid

• ChemBase编号: 849400
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(C(=O)O)cc(c2cc(C(N(C)C)C)ccc2)cnc1
• Canonical SMILES: CN(C(c1cccc(c1)c1cncc(c1)C(=O)O)C)C
• InChI: InChI=1S/C16H18N2O2/c1-11(18(2)3)12-5-4-6-13(7-12)14-8-15(16(19)20)10-17-9-14/h4-11H,1-3H3,(H,19,20)
• InChIKey: YYEISJPZTUHHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-{3-[1-(dimethylamino)ethyl]phenyl}pyridine-3-carboxylic acid
• 别名: 5-{3-[1-(dimethylamino)ethyl]phenyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.9581845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32258475
• LogD (pH = 7.4): -0.31597075
• Log P: -0.3138543
• 摩尔折射率: 79.255 cm^3
• 极化性: 31.616446 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.22
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4