6-{4-[(dimethylamino)methyl]phenyl}pyridine-3-carboxylic acid

• ChemBase编号: 534062
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(C(=O)O)cnc(c2ccc(CN(C)C)cc2)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C15H16N2O2/c1-17(2)10-11-3-5-12(6-4-11)14-8-7-13(9-16-14)15(18)19/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: FPZRXIBNHZNPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(dimethylamino)methyl]phenyl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{4-[(dimethylamino)methyl]phenyl}pyridine-3-carboxylic acid
• 别名: 6-{4-[(dimethylamino)methyl]phenyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.8585832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34976384
• LogD (pH = 7.4): -0.35622755
• Log P: -0.34438655
• 摩尔折射率: 74.4642 cm^3
• 极化性: 29.772568 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: 0.46
• LOG S: -1.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4