2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 445764
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H32N2O4/c1-4-18-19(6-5-16(3)22-18)27-14-20(24)23-10-9-21(25,15(2)13-23)17-7-11-26-12-8-17/h5-6,15,17,25H,4,7-14H2,1-3H3/t15-,21+/m1/s1
• InChIKey: JPJSTORNRYJAEL-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.269266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20755969
• LogD (pH = 7.4): 0.8051315
• Log P: 0.8225098
• 摩尔折射率: 103.1982 cm^3
• 极化性: 40.497288 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: 1.89
• LOG S: -3.56
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5