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

• ChemBase编号: 195863
• 分子式: C29H36N2O6
• 平均质量: 508.60594
• 单一同位素质量: 508.25733688
• SMILES: c12c(c(c(c(c2O)CN2CCCCC2)O)CN2CCCCC2)occ(c1=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1coc2c(c1=O)c(O)c(c(c2CN1CCCCC1)O)CN1CCCCC1
• InChI: InChI=1S/C29H36N2O6/c1-35-23-10-9-19(15-24(23)36-2)22-18-37-29-21(17-31-13-7-4-8-14-31)26(32)20(27(33)25(29)28(22)34)16-30-11-5-3-6-12-30/h9-10,15,18,32-33H,3-8,11-14,16-17H2,1-2H3
• InChIKey: XPNOMIDEYVNXJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251773
• PubChem CID: 1522838

理论计算性质

• Acid pKa: 4.0355067
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1060888
• LogD (pH = 7.4): 2.600157
• Log P: 2.6596084
• 摩尔折射率: 143.9978 cm^3
• 极化性: 55.20452 Å^3
• 极化表面积: 91.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds