2-[(4-acetylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one

• ChemBase编号: 224906
• 分子式: C13H18N2O5
• 平均质量: 282.29242
• 单一同位素质量: 282.12157169
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCN(C(=O)C)CC1
• Canonical SMILES: OCc1oc(CN2CCN(CC2)C(=O)C)c(c(=O)c1)O
• InChI: InChI=1S/C13H18N2O5/c1-9(17)15-4-2-14(3-5-15)7-12-13(19)11(18)6-10(8-16)20-12/h6,16,19H,2-5,7-8H2,1H3
• InChIKey: PFIPXTNNHPTPKT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280816
• PubChem CID: 45103144

理论计算性质

• Acid pKa: 9.170731
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6291956
• LogD (pH = 7.4): -1.5708333
• Log P: -1.5625589
• 摩尔折射率: 74.6766 cm^3
• 极化性: 27.57184 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 3
• 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