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

• ChemBase编号: 455184
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(c2ncc(cc2)C)(CC1)O)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C19H22N2O4/c1-13-2-5-17(20-11-13)19(25)6-8-21(9-7-19)12-14-3-4-16(22)15(10-14)18(23)24/h2-5,10-11,22,25H,6-9,12H2,1H3,(H,23,24)
• InChIKey: YSCLIWBZCUVMFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2989016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.17303042
• LogD (pH = 7.4): -0.23931275
• Log P: -0.16881008
• 摩尔折射率: 94.5766 cm^3
• 极化性: 36.18825 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.01
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4