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

• ChemBase编号: 204228
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H26N2O5/c1-16-20-8-7-19(31-15-23(28)27-11-9-18(10-12-27)24(26)29)14-22(20)32-25(30)21(16)13-17-5-3-2-4-6-17/h2-8,14,18H,9-13,15H2,1H3,(H2,26,29)
• InChIKey: ZWOWPHCQMUUKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260138
• PubChem CID: 1768173

理论计算性质

• Acid pKa: 15.669451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2835665
• LogD (pH = 7.4): 2.283567
• Log P: 2.283567
• 摩尔折射率: 119.2512 cm^3
• 极化性: 46.080246 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