ethyl 1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 224063
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C20H25NO4/c1-4-24-20(23)15-5-7-21(8-6-15)12-16-11-18(22)25-19-14(3)9-13(2)10-17(16)19/h9-11,15H,4-8,12H2,1-3H3
• InChIKey: PXLADPZTTKTGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxylate

登记号

• PubChem SID: 164279973
• PubChem CID: 7198633

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3186954
• LogD (pH = 7.4): 2.8612325
• Log P: 3.113385
• 摩尔折射率: 97.3141 cm^3
• 极化性: 37.364594 Å^3
• 极化表面积: 55.84 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