1-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetyl)piperidine-4-carboxamide

• ChemBase编号: 205692
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C25H26N2O6/c1-15-21(32-14-22(28)27-11-9-17(10-12-27)25(26)30)8-7-19-20(13-23(29)33-24(15)19)16-3-5-18(31-2)6-4-16/h3-8,13,17H,9-12,14H2,1-2H3,(H2,26,30)
• InChIKey: JFVRMTDJKMZQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164261602
• PubChem CID: 1774574

理论计算性质

• Acid pKa: 15.681542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7991976
• LogD (pH = 7.4): 1.7991979
• Log P: 1.7991979
• 摩尔折射率: 130.9732 cm^3
• 极化性: 46.693504 Å^3
• 极化表面积: 108.16 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