ethyl 1-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperidine-4-carboxylate

• ChemBase编号: 188373
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H27N3O3/c1-2-27-21(26)15-7-10-23(11-8-15)14-20(25)24-12-9-19-17(13-24)16-5-3-4-6-18(16)22-19/h3-6,15,22H,2,7-14H2,1H3
• InChIKey: FPHLUALPNQTZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperidine-4-carboxylate

登记号

• PubChem SID: 164244283
• PubChem CID: 1781001

理论计算性质

• Acid pKa: 15.514243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19075178
• LogD (pH = 7.4): 1.2538903
• Log P: 1.4387982
• 摩尔折射率: 104.5845 cm^3
• 极化性: 41.50742 Å^3
• 极化表面积: 65.64 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