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

• ChemBase编号: 426991
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)COc1ccc(nc1CC)C
• InChI: InChI=1S/C16H24N2O4/c1-3-13-14(6-5-12(2)17-13)22-9-15(20)18-8-4-7-16(21,10-18)11-19/h5-6,19,21H,3-4,7-11H2,1-2H3
• InChIKey: DCVJEPNVOZLERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9262498
• LogD (pH = 7.4): -0.3286782
• Log P: -0.31129965
• 摩尔折射率: 81.5598 cm^3
• 极化性: 31.969301 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 0.25
• LOG S: -2.97
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5