ethyl 1-({2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 205118
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)CCC1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C21H25NO4/c1-2-25-21(24)14-6-8-22(9-7-14)13-17-12-20(23)26-19-11-16-5-3-4-15(16)10-18(17)19/h10-12,14H,2-9,13H2,1H3
• InChIKey: MZLNIPRGKJJYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({2-oxo-6H,7H,8H-cyclopenta[g]chromen-4-yl}methyl)piperidine-4-carboxylate

登记号

• PubChem SID: 164261028
• PubChem CID: 1771981

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2904
• LogD (pH = 7.4): 2.8378797
• Log P: 3.0942278
• 摩尔折射率: 100.1129 cm^3
• 极化性: 38.475437 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