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

• ChemBase编号: 539047
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(c2ncc(cc2)C)(CCN(Cc2c(OCC(=O)O)cccc2)CC1)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H24N2O4/c1-15-6-7-18(21-12-15)20(25)8-10-22(11-9-20)13-16-4-2-3-5-17(16)26-14-19(23)24/h2-7,12,25H,8-11,13-14H2,1H3,(H,23,24)
• InChIKey: KURKKJODRBYJDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4066472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.851821
• LogD (pH = 7.4): -0.9225776
• Log P: -0.845184
• 摩尔折射率: 97.8873 cm^3
• 极化性: 38.123722 Å^3
• 极化表面积: 82.89 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: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -4.15
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6