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

• ChemBase编号: 193544
• 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(CN3C(C)CCCC3)c(cc2)O)oc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN1CCCCC1C)O
• InChI: InChI=1S/C23H25NO4/c1-15-7-5-6-12-24(15)13-18-20(25)11-10-17-22(26)19(14-28-23(17)18)16-8-3-4-9-21(16)27-2/h3-4,8-11,14-15,25H,5-7,12-13H2,1-2H3
• InChIKey: ACICCXCUFOEWRG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249454
• PubChem CID: 5710152

理论计算性质

• Acid pKa: 4.9483404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6456184
• LogD (pH = 7.4): 2.7370522
• Log P: 2.7430415
• 摩尔折射率: 109.2878 cm^3
• 极化性: 42.074295 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