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

• ChemBase编号: 188253
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H26N4O3/c1-2-27-20(26)23-11-9-22(10-12-23)14-19(25)24-8-7-18-16(13-24)15-5-3-4-6-17(15)21-18/h3-6,21H,2,7-14H2,1H3
• InChIKey: QODZTPIBBRCOIC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244163
• PubChem CID: 1780303

理论计算性质

• Acid pKa: 15.514243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47536972
• LogD (pH = 7.4): 0.9036836
• Log P: 0.9130986
• 摩尔折射率: 103.3784 cm^3
• 极化性: 40.799866 Å^3
• 极化表面积: 68.88 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds