2-hydroxy-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 834704
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1ncccc1)CC(C)C)O
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C18H22N2O3/c1-13(2)10-20(12-15-5-3-4-8-19-15)11-14-6-7-17(21)16(9-14)18(22)23/h3-9,13,21H,10-12H2,1-2H3,(H,22,23)
• InChIKey: UWEDUQJDZCKVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.4784958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0207376
• LogD (pH = 7.4): 0.9447207
• Log P: 1.0207281
• 摩尔折射率: 89.5155 cm^3
• 极化性: 34.520935 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 3.75
• LOG S: -2.81
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7