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

• ChemBase编号: 189810
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c(CN3C(C)CCCC3)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-7-5-6-12-23(15)14-19-20(24)11-10-17-18(13-21(25)26-22(17)19)16-8-3-2-4-9-16/h2-4,8-11,13,15,24H,5-7,12,14H2,1H3
• InChIKey: JGAUFMZMPSQKEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245720
• PubChem CID: 5710155

理论计算性质

• Acid pKa: 6.5417128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7258902
• LogD (pH = 7.4): 2.7142653
• Log P: 2.7460015
• 摩尔折射率: 112.1857 cm^3
• 极化性: 39.577682 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 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