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

• ChemBase编号: 207433
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C19H22N2O5/c1-11-9-17(23)26-18-12(2)15(4-3-14(11)18)25-10-16(22)21-7-5-13(6-8-21)19(20)24/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,24)
• InChIKey: DSSFOVVFUVYKKD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263343
• PubChem CID: 1779746

理论计算性质

• Acid pKa: 15.687157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82306486
• LogD (pH = 7.4): 0.8230652
• Log P: 0.8230652
• 摩尔折射率: 95.2393 cm^3
• 极化性: 36.452484 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