5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 193576
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: c12c(c(c(c(c2O)CN2CCCCC2)O)CN2CCCCC2)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2CN1CCCCC1)O)CN1CCCCC1
• InChI: InChI=1S/C28H34N2O5/c1-34-20-10-8-19(9-11-20)23-18-35-28-22(17-30-14-6-3-7-15-30)25(31)21(26(32)24(28)27(23)33)16-29-12-4-2-5-13-29/h8-11,18,31-32H,2-7,12-17H2,1H3
• InChIKey: ZVMDLRLVCHVZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(piperidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164249486
• PubChem CID: 1427493

理论计算性质

• Acid pKa: 4.035901
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2636437
• LogD (pH = 7.4): 2.7578938
• Log P: 2.8174465
• 摩尔折射率: 137.5346 cm^3
• 极化性: 52.680782 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6
• 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