1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 223922
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1([nH]c2c(c1)c(ccc2OC)OC)C(=O)N1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C25H26N4O4/c1-32-21-7-8-22(33-2)24-18(21)14-20(27-24)25(31)29-11-9-28(10-12-29)23(30)13-16-15-26-19-6-4-3-5-17(16)19/h3-8,14-15,26-27H,9-13H2,1-2H3
• InChIKey: IMVIBCVLXAHRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164279832
• PubChem CID: 49652592

理论计算性质

• Acid pKa: 11.635684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9817741
• LogD (pH = 7.4): 1.9817524
• Log P: 1.9817746
• 摩尔折射率: 124.9499 cm^3
• 极化性: 49.7378 Å^3
• 极化表面积: 90.66 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