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

• ChemBase编号: 197820
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c(CN3CC(CCC3)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CC1CCCN(C1)Cc1c(O)ccc2c1oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-6-5-11-23(13-15)14-19-20(24)10-9-17-18(12-21(25)26-22(17)19)16-7-3-2-4-8-16/h2-4,7-10,12,15,24H,5-6,11,13-14H2,1H3
• InChIKey: ABTUOYUETFJRLF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253730
• PubChem CID: 5904661

理论计算性质

• Acid pKa: 6.5420046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.669693
• LogD (pH = 7.4): 2.6584206
• Log P: 2.691761
• 摩尔折射率: 112.2385 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