2-(2,6-dimethoxypyridin-3-yl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 408145
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCC(CC1)(c1ccccc1)O)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(C(=O)O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C20H24N2O5/c1-26-16-9-8-15(18(21-16)27-2)17(19(23)24)22-12-10-20(25,11-13-22)14-6-4-3-5-7-14/h3-9,17,25H,10-13H2,1-2H3,(H,23,24)
• InChIKey: VXGQLAZCXPQXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0418901
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.49669245
• LogD (pH = 7.4): -0.56702495
• Log P: -0.49603105
• 摩尔折射率: 100.0536 cm^3
• 极化性: 38.900543 Å^3
• 极化表面积: 92.12 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: 7
• 质子供体: 2
• Log P: 1.67
• LOG S: -5.41
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 6