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

• ChemBase编号: 204728
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1)C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H20N2O5/c1-11-8-17(22)25-15-9-13(2-3-14(11)15)24-10-16(21)20-6-4-12(5-7-20)18(19)23/h2-3,8-9,12H,4-7,10H2,1H3,(H2,19,23)
• InChIKey: UVPRISLWQVBUHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260638
• PubChem CID: 1770169

理论计算性质

• Acid pKa: 15.670898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30964345
• LogD (pH = 7.4): 0.3096438
• Log P: 0.3096438
• 摩尔折射率: 90.1981 cm^3
• 极化性: 34.692585 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 4
• 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