8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 208788
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(CN3CC(CC(C3)C)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CC1CN(CC(C1)C)Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H25NO5/c1-15-9-16(2)13-27(12-15)14-21-22(28)8-7-18-19(11-24(29)32-25(18)21)20-10-17-5-3-4-6-23(17)31-26(20)30/h3-8,10-11,15-16,28H,9,12-14H2,1-2H3
• InChIKey: CGYBCGQMQSDUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164264698
• PubChem CID: 6216652

理论计算性质

• Acid pKa: 6.1053534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0724714
• LogD (pH = 7.4): 2.7395697
• Log P: 2.753684
• 摩尔折射率: 122.3409 cm^3
• 极化性: 46.788624 Å^3
• 极化表面积: 76.07 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