3-hydroxy-6-(hydroxymethyl)-2-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 224988
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C18H22N2O5/c1-24-14-4-2-13(3-5-14)20-8-6-19(7-9-20)11-17-18(23)16(22)10-15(12-21)25-17/h2-5,10,21,23H,6-9,11-12H2,1H3
• InChIKey: GAZDBNPBLLHBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-6-(hydroxymethyl)-2-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 3-hydroxy-6-(hydroxymethyl)-2-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}pyran-4-one

登记号

• PubChem SID: 164280898
• PubChem CID: 1478120

理论计算性质

• Acid pKa: 9.147298
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5248927
• LogD (pH = 7.4): 0.9267969
• Log P: 0.9439958
• 摩尔折射率: 97.3671 cm^3
• 极化性: 35.863106 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds