ethyl 4-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)piperazine-1-carboxylate

• ChemBase编号: 192858
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C21H28N4O4/c1-3-29-21(27)24-10-8-23(9-11-24)14-20(26)25-7-6-19-17(13-25)16-12-15(28-2)4-5-18(16)22-19/h4-5,12,22H,3,6-11,13-14H2,1-2H3
• InChIKey: CDGCZQIQIJJRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)piperazine-1-carboxylate

登记号

• PubChem SID: 164248768
• PubChem CID: 1784590

理论计算性质

• Acid pKa: 15.842874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30808684
• LogD (pH = 7.4): 0.7456841
• Log P: 0.7554273
• 摩尔折射率: 109.8416 cm^3
• 极化性: 43.321495 Å^3
• 极化表面积: 78.11 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

• 简要说明: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds