2-hydroxy-5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid

• ChemBase编号: 717508
• 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(C(Cc1nccc(c1)C)C)C)O
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C18H22N2O3/c1-12-6-7-19-15(8-12)9-13(2)20(3)11-14-4-5-17(21)16(10-14)18(22)23/h4-8,10,13,21H,9,11H2,1-3H3,(H,22,23)
• InChIKey: QNCRIFXCXLOZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• 别名: 2-hydroxy-5-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.3513427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9048657
• LogD (pH = 7.4): 0.9373512
• Log P: 0.93999743
• 摩尔折射率: 89.9307 cm^3
• 极化性: 34.36879 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 1.16
• LOG S: -0.6
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6