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

• ChemBase编号: 200094
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)OC)ccc1O)CN1C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCCC1C)O
• InChI: InChI=1S/C23H25NO4/c1-15-5-3-4-12-24(15)13-19-21(25)11-10-18-22(26)20(14-28-23(18)19)16-6-8-17(27-2)9-7-16/h6-11,14-15,25H,3-5,12-13H2,1-2H3
• InChIKey: PYJVKFYMNGEDKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256004
• PubChem CID: 5778780

理论计算性质

• Acid pKa: 4.9535775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6441832
• LogD (pH = 7.4): 2.7367642
• Log P: 2.7427125
• 摩尔折射率: 109.2878 cm^3
• 极化性: 42.071938 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