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

• ChemBase编号: 206083
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1CCC(C(=O)N)CC1)cc2)c1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H22N2O5/c24-23(28)16-8-10-25(11-9-16)21(26)14-29-17-6-7-18-19(15-4-2-1-3-5-15)13-22(27)30-20(18)12-17/h1-7,12-13,16H,8-11,14H2,(H2,24,28)
• InChIKey: IZRSWURJLIXNNO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261993
• PubChem CID: 1806727

理论计算性质

• Acid pKa: 15.665076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4434475
• LogD (pH = 7.4): 1.4434478
• Log P: 1.4434478
• 摩尔折射率: 119.4688 cm^3
• 极化性: 42.397026 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 5
• 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