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

• ChemBase编号: 225171
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(c(=O)cc(o1)C)O)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Cc1cc(=O)c(c(o1)CN1CCN(CC1)C/C=C/c1ccccc1)O
• InChI: InChI=1S/C20H24N2O3/c1-16-14-18(23)20(24)19(25-16)15-22-12-10-21(11-13-22)9-5-8-17-6-3-2-4-7-17/h2-8,14,24H,9-13,15H2,1H3/b8-5+
• InChIKey: MBOPGOIALZPRNR-VMPITWQZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281081
• PubChem CID: 56723729

理论计算性质

• Acid pKa: 9.451588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2192328
• LogD (pH = 7.4): 2.478167
• Log P: 2.5918455
• 摩尔折射率: 103.7929 cm^3
• 极化性: 38.443222 Å^3
• 极化表面积: 53.01 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