5,7-dihydroxy-3-(4-methoxyphenyl)-2-methyl-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 197548
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: c12c(c(c(c(c2O)CN2CCCCC2)O)CN2CCCCC2)oc(c(c1=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)c(O)c(c(c2CN1CCCCC1)O)CN1CCCCC1
• InChI: InChI=1S/C29H36N2O5/c1-19-24(20-9-11-21(35-2)12-10-20)28(34)25-27(33)22(17-30-13-5-3-6-14-30)26(32)23(29(25)36-19)18-31-15-7-4-8-16-31/h9-12,32-33H,3-8,13-18H2,1-2H3
• InChIKey: CCWYZKOYIDMPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-3-(4-methoxyphenyl)-2-methyl-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-3-(4-methoxyphenyl)-2-methyl-6,8-bis(piperidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164253458
• PubChem CID: 1522837

理论计算性质

• Acid pKa: 4.037263
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.487344
• LogD (pH = 7.4): 2.9765959
• Log P: 3.028333
• 摩尔折射率: 143.3537 cm^3
• 极化性: 54.52176 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