3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-4H-chromen-4-one

• ChemBase编号: 201941
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c1(c(=O)c2c(c(CN3CC(CCC3)C)c(cc2)O)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C24H27NO5/c1-15-5-4-10-25(12-15)13-18-20(26)8-7-17-23(27)19(14-30-24(17)18)16-6-9-21(28-2)22(11-16)29-3/h6-9,11,14-15,26H,4-5,10,12-13H2,1-3H3
• InChIKey: UANRRQZZKNTIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one

登记号

• PubChem SID: 164257851
• PubChem CID: 5908459

理论计算性质

• Acid pKa: 4.965707
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4313176
• LogD (pH = 7.4): 2.5284111
• Log P: 2.5331728
• 摩尔折射率: 115.8038 cm^3
• 极化性: 44.59191 Å^3
• 极化表面积: 68.23 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