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

• ChemBase编号: 224177
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1([nH]c2c(c1)c(ccc2OC)OC)C(=O)N1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C26H28N4O4/c1-33-22-8-9-23(34-2)25-19(22)15-21(28-25)26(32)30-13-11-29(12-14-30)24(31)10-7-17-16-27-20-6-4-3-5-18(17)20/h3-6,8-9,15-16,27-28H,7,10-14H2,1-2H3
• InChIKey: YDUDTROUWDYVGI-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]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

登记号

• PubChem SID: 164280087
• PubChem CID: 51052162

理论计算性质

• Acid pKa: 11.635688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4263425
• LogD (pH = 7.4): 2.426321
• Log P: 2.4263432
• 摩尔折射率: 129.5509 cm^3
• 极化性: 51.582146 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6
• 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