ethyl 1-[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 206772
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C24H25NO5/c1-2-29-24(28)17-8-10-25(11-9-17)15-18-12-23(27)30-22-14-19(21(26)13-20(18)22)16-6-4-3-5-7-16/h3-7,12-14,17,26H,2,8-11,15H2,1H3
• InChIKey: GBAXSNZSWYGVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperidine-4-carboxylate

登记号

• PubChem SID: 164262682
• PubChem CID: 3412352

理论计算性质

• Acid pKa: 9.078787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8181592
• LogD (pH = 7.4): 3.2422094
• Log P: 3.342632
• 摩尔折射率: 114.3488 cm^3
• 极化性: 45.38437 Å^3
• 极化表面积: 76.07 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