3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 199660
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c(=O)c2c(c(CN3CCCCC3)c(cc2)O)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C23H25NO5/c1-27-20-9-6-15(12-21(20)28-2)18-14-29-23-16(22(18)26)7-8-19(25)17(23)13-24-10-4-3-5-11-24/h6-9,12,14,25H,3-5,10-11,13H2,1-2H3
• InChIKey: PSAMQSVEDFSMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164255570
• PubChem CID: 6239075

理论计算性质

• Acid pKa: 5.3136706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.981086
• LogD (pH = 7.4): 2.142297
• Log P: 2.1673615
• 摩尔折射率: 111.3322 cm^3
• 极化性: 42.751488 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