2-({[(5-chloro-2-methoxyphenyl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 328455
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(c(nccc1)CN(Cc1c(ccc(c1)Cl)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1CN(Cc1ncccc1C(=O)O)C)Cl
• InChI: InChI=1S/C16H17ClN2O3/c1-19(9-11-8-12(17)5-6-15(11)22-2)10-14-13(16(20)21)4-3-7-18-14/h3-8H,9-10H2,1-2H3,(H,20,21)
• InChIKey: YLQJKMBKUVZSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-chloro-2-methoxyphenyl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[(5-chloro-2-methoxyphenyl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[(5-chloro-2-methoxybenzyl)(methyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.257252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13110754
• LogD (pH = 7.4): -0.6015695
• Log P: 0.15678579
• 摩尔折射率: 85.0584 cm^3
• 极化性: 32.794197 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.99
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6