2-(2,5-dimethoxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 695758
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCC(CC1)(O)c1ccc(cn1)C)OC
• InChI: InChI=1S/C21H26N2O4/c1-15-4-7-19(22-14-15)21(25)8-10-23(11-9-21)20(24)13-16-12-17(26-2)5-6-18(16)27-3/h4-7,12,14,25H,8-11,13H2,1-3H3
• InChIKey: SVIUSKMLOSXINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,5-dimethoxyphenyl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4653718
• LogD (pH = 7.4): 1.5822284
• Log P: 1.5839618
• 摩尔折射率: 102.6464 cm^3
• 极化性: 39.812183 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5