3-(2,5-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 213574
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c1(c(=O)oc2c(CN3CCC(CC3)C)c(ccc2c1)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc(c(c2oc1=O)CN1CCC(CC1)C)O)OC
• InChI: InChI=1S/C24H27NO5/c1-15-8-10-25(11-9-15)14-20-21(26)6-4-16-12-19(24(27)30-23(16)20)18-13-17(28-2)5-7-22(18)29-3/h4-7,12-13,15,26H,8-11,14H2,1-3H3
• InChIKey: SBBDYMCXIUOOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164269484
• PubChem CID: 6221749

理论计算性质

• Acid pKa: 6.5928698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4706413
• LogD (pH = 7.4): 2.4958248
• Log P: 2.5329418
• 摩尔折射率: 116.1413 cm^3
• 极化性: 44.67994 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