7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 196393
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c12c(c(c(c(c2)CN2CCCCC2)O)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc(CN1CCCCC1)c(c2C)O
• InChI: InChI=1S/C23H25NO4/c1-15-22(26)17(14-24-10-4-3-5-11-24)12-20-19(13-21(25)28-23(15)20)16-6-8-18(27-2)9-7-16/h6-9,12-13,26H,3-5,10-11,14H2,1-2H3
• InChIKey: BLANFVODHDUYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(piperidin-1-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164252303
• PubChem CID: 5581218

理论计算性质

• Acid pKa: 6.996484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3024583
• LogD (pH = 7.4): 2.5835536
• Log P: 2.6773446
• 摩尔折射率: 119.2713 cm^3
• 极化性: 42.01126 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