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

• ChemBase编号: 201837
• 分子式: C25H29NO5
• 平均质量: 423.50146
• 单一同位素质量: 423.20457303
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CC(CCC1)C)c(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C25H29NO5/c1-15-6-5-11-26(13-15)14-19-20(27)9-8-18-24(28)23(16(2)31-25(18)19)17-7-10-21(29-3)22(12-17)30-4/h7-10,12,15,27H,5-6,11,13-14H2,1-4H3
• InChIKey: KMVXTAKCDMFHMQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257747
• PubChem CID: 6065235

理论计算性质

• Acid pKa: 4.970938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6336172
• LogD (pH = 7.4): 2.7299445
• Log P: 2.735835
• 摩尔折射率: 121.6229 cm^3
• 极化性: 46.432343 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 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