2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 476675
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H27N3O3/c1-4-17-18(7-6-16(3)23-17)27-14-20(25)24-11-9-21(26,10-12-24)19-8-5-15(2)13-22-19/h5-8,13,26H,4,9-12,14H2,1-3H3
• InChIKey: QJAFBUOBVLTRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59393173
• LogD (pH = 7.4): 1.3083601
• Log P: 1.3274719
• 摩尔折射率: 102.6132 cm^3
• 极化性: 39.929512 Å^3
• 极化表面积: 75.55 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: 1.7
• LOG S: -3.35
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5