7-hydroxy-5-methoxy-2-phenyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 218104
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c(c(=O)cc(o2)c2ccccc2)c(cc(c1CN1CCCCC1)O)OC
• Canonical SMILES: COc1cc(O)c(c2c1c(=O)cc(o2)c1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C22H23NO4/c1-26-20-12-17(24)16(14-23-10-6-3-7-11-23)22-21(20)18(25)13-19(27-22)15-8-4-2-5-9-15/h2,4-5,8-9,12-13,24H,3,6-7,10-11,14H2,1H3
• InChIKey: HBLJFCORVKJCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-5-methoxy-2-phenyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-5-methoxy-2-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164274014
• PubChem CID: 16408082

理论计算性质

• Acid pKa: 5.4183846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7764536
• LogD (pH = 7.4): 1.9310933
• Log P: 1.9823879
• 摩尔折射率: 106.1 cm^3
• 极化性: 40.232044 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