methyl 1-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 218960
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c12c(C(=O)N3CCC(C(=O)OC)CC3)cccc2c(=O)c(c(o1)c1ccccc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C24H23NO5/c1-15-20(26)18-9-6-10-19(22(18)30-21(15)16-7-4-3-5-8-16)23(27)25-13-11-17(12-14-25)24(28)29-2/h3-10,17H,11-14H2,1-2H3
• InChIKey: IWBJKTRJBKKJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidine-4-carboxylate

登记号

• PubChem SID: 164274870
• PubChem CID: 16408895

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8799322
• LogD (pH = 7.4): 2.8799326
• Log P: 2.8799326
• 摩尔折射率: 113.3511 cm^3
• 极化性: 42.87686 Å^3
• 极化表面积: 72.91 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