3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-5,7-dimethoxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 218720
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1CCC(CC1)O
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H23NO6/c1-11-14(10-17(22)20-6-4-12(21)5-7-20)19(23)26-16-9-13(24-2)8-15(25-3)18(11)16/h8-9,12,21H,4-7,10H2,1-3H3
• InChIKey: WQYYYMZKZHOBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-5,7-dimethoxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-5,7-dimethoxy-4-methylchromen-2-one

登记号

• PubChem SID: 164274630
• PubChem CID: 16408671

理论计算性质

• Acid pKa: 14.545555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24575807
• LogD (pH = 7.4): 0.24575816
• Log P: 0.24575819
• 摩尔折射率: 94.7204 cm^3
• 极化性: 36.625328 Å^3
• 极化表面积: 85.3 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