2-({[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 677533
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(nccc1)CN(CCOc1c(ccc(c1)C)C)C)C(=O)O
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)CCOc1cc(C)ccc1C
• InChI: InChI=1S/C18H22N2O3/c1-13-6-7-14(2)17(11-13)23-10-9-20(3)12-16-15(18(21)22)5-4-8-19-16/h4-8,11H,9-10,12H2,1-3H3,(H,21,22)
• InChIKey: PWBIOVHIZIAEAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2274866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41603214
• LogD (pH = 7.4): 0.16544233
• Log P: 0.41529724
• 摩尔折射率: 89.8124 cm^3
• 极化性: 34.4451 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.43
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7