4-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 221257
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C(C)C)CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C(C)C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N3O2/c1-15(2)20(25)23-12-10-22(11-13-23)19(24)9-5-6-16-14-21-18-8-4-3-7-17(16)18/h3-4,7-8,14-15,21H,5-6,9-13H2,1-2H3
• InChIKey: JMMSFGIEPDFXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-1-one

登记号

• PubChem SID: 164277167
• PubChem CID: 18159896

理论计算性质

• Acid pKa: 16.170927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5568376
• LogD (pH = 7.4): 2.556839
• Log P: 2.556839
• 摩尔折射率: 98.7924 cm^3
• 极化性: 39.32319 Å^3
• 极化表面积: 56.41 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