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

• ChemBase编号: 204336
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H24N2O5/c1-2-3-14-10-19(24)27-17-11-15(4-5-16(14)17)26-12-18(23)22-8-6-13(7-9-22)20(21)25/h4-5,10-11,13H,2-3,6-9,12H2,1H3,(H2,21,25)
• InChIKey: WFWJVGVEGTZWKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260246
• PubChem CID: 1768451

理论计算性质

• Acid pKa: 15.670302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1987808
• LogD (pH = 7.4): 1.1987811
• Log P: 1.1987811
• 摩尔折射率: 99.4001 cm^3
• 极化性: 38.358166 Å^3
• 极化表面积: 98.93 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