2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 793512
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1c(=O)c(coc1CN1CCC(c2ncc(cc2)C)(CC1)O)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H22N2O4/c1-13-3-4-17(19-10-13)18(22)5-7-20(8-6-18)11-14-9-15(21)16(23-2)12-24-14/h3-4,9-10,12,22H,5-8,11H2,1-2H3
• InChIKey: LDTDBFHZDBBBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 13.399258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.053690735
• LogD (pH = 7.4): 0.92050016
• Log P: 0.9689926
• 摩尔折射率: 92.4825 cm^3
• 极化性: 34.964127 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -0.43
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4