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

• ChemBase编号: 225079
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(c(c(=O)cc(o1)C)O)CN1CCN(CC(=C)C)CC1
• Canonical SMILES: CC(=C)CN1CCN(CC1)Cc1oc(C)cc(=O)c1O
• InChI: InChI=1S/C15H22N2O3/c1-11(2)9-16-4-6-17(7-5-16)10-14-15(19)13(18)8-12(3)20-14/h8,19H,1,4-7,9-10H2,2-3H3
• InChIKey: YMSDDCJXPYZOFC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280989
• PubChem CID: 56723661

理论计算性质

• Acid pKa: 9.351758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53129035
• LogD (pH = 7.4): 0.98867863
• Log P: 1.2320678
• 摩尔折射率: 82.3064 cm^3
• 极化性: 30.613064 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 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