3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 200888
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCCCC1)c(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C24H27NO5/c1-15-22(16-7-10-20(28-2)21(13-16)29-3)23(27)17-8-9-19(26)18(24(17)30-15)14-25-11-5-4-6-12-25/h7-10,13,26H,4-6,11-12,14H2,1-3H3
• InChIKey: BFNVJYADLRVKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164256798
• PubChem CID: 5917172

理论计算性质

• Acid pKa: 5.304939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1897485
• LogD (pH = 7.4): 2.3415833
• Log P: 2.3702097
• 摩尔折射率: 117.1513 cm^3
• 极化性: 44.59145 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