1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase编号: 205104
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H24N2O5/c1-11-12(2)20(25)27-18-13(3)16(5-4-15(11)18)26-10-17(23)22-8-6-14(7-9-22)19(21)24/h4-5,14H,6-10H2,1-3H3,(H2,21,24)
• InChIKey: TXERAECKFIJMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164261014
• PubChem CID: 1771920

理论计算性质

• Acid pKa: 15.686091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2186153
• LogD (pH = 7.4): 1.2186157
• Log P: 1.2186157
• 摩尔折射率: 99.5964 cm^3
• 极化性: 38.285404 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