1-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 205266
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H22N2O5/c1-11-14-4-3-13(25-2)9-16(14)26-19(24)15(11)10-17(22)21-7-5-12(6-8-21)18(20)23/h3-4,9,12H,5-8,10H2,1-2H3,(H2,20,23)
• InChIKey: FPQBPIAYJMLDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164261176
• PubChem CID: 1772500

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 0.3515374
• LogD (pH = 7.4): 0.35153788
• Log P: 0.35153788
• 摩尔折射率: 94.737 cm^3
• 极化性: 36.525032 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
• Acid pKa: 14.711872
• 质子受体: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds