7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-4H-chromen-4-one

• ChemBase编号: 200799
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c1(c(=O)c2c(c(CN3CCC(CC3)C)c(cc2)O)oc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN1CCC(CC1)C)O
• InChI: InChI=1S/C23H25NO4/c1-15-9-11-24(12-10-15)13-18-20(25)8-7-17-22(26)19(14-28-23(17)18)16-5-3-4-6-21(16)27-2/h3-8,14-15,25H,9-13H2,1-2H3
• InChIKey: DIPBHKKCKVWICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one

登记号

• PubChem SID: 164256709
• PubChem CID: 5348527

理论计算性质

• Acid pKa: 4.9700136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.512218
• LogD (pH = 7.4): 2.6064072
• Log P: 2.6134615
• 摩尔折射率: 109.4176 cm^3
• 极化性: 42.0743 Å^3
• 极化表面积: 59.0 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