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

• ChemBase编号: 226738
• 分子式: C21H28N2O7
• 平均质量: 420.45622
• 单一同位素质量: 420.18965125
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)Cc1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C21H28N2O7/c1-27-17-5-4-14(20(28-2)21(17)29-3)11-22-6-8-23(9-7-22)12-18-19(26)16(25)10-15(13-24)30-18/h4-5,10,24,26H,6-9,11-13H2,1-3H3
• InChIKey: XGTAAHBBABYQHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282648
• PubChem CID: 71753891

理论计算性质

• Acid pKa: 0.62338793
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.3483139
• LogD (pH = 7.4): 0.4231086
• Log P: 0.46200612
• 摩尔折射率: 114.4076 cm^3
• 极化性: 43.151394 Å^3
• 极化表面积: 100.93 Å^2
• 可自由旋转的化学键: 8
• 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