7-hydroxy-3-(4-methoxyphenyl)-5-methyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 222923
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c12c(c(=O)c(co2)c2ccc(cc2)OC)c(cc(c1CN1CCCCC1)O)C
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(C)cc(c2CN1CCCCC1)O
• InChI: InChI=1S/C23H25NO4/c1-15-12-20(25)18(13-24-10-4-3-5-11-24)23-21(15)22(26)19(14-28-23)16-6-8-17(27-2)9-7-16/h6-9,12,14,25H,3-5,10-11,13H2,1-2H3
• InChIKey: WISOSCCECFQFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-methoxyphenyl)-5-methyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-methoxyphenyl)-5-methyl-8-(piperidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164278833
• PubChem CID: 24280262

理论计算性质

• Acid pKa: 5.4438276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5960941
• LogD (pH = 7.4): 2.8130372
• Log P: 2.8354895
• 摩尔折射率: 109.9102 cm^3
• 极化性: 41.995716 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