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

• ChemBase编号: 224907
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCN(CC(=C)C)CC1
• Canonical SMILES: OCc1oc(CN2CCN(CC2)CC(=C)C)c(c(=O)c1)O
• InChI: InChI=1S/C15H22N2O4/c1-11(2)8-16-3-5-17(6-4-16)9-14-15(20)13(19)7-12(10-18)21-14/h7,18,20H,1,3-6,8-10H2,2H3
• InChIKey: QCZJFBKRWXJZRZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280817
• PubChem CID: 52905448

理论计算性质

• Acid pKa: 9.186922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5728971
• LogD (pH = 7.4): -0.058164164
• Log P: 0.08458984
• 摩尔折射率: 83.8501 cm^3
• 极化性: 31.247023 Å^3
• 极化表面积: 73.24 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