1-(5-methoxy-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione

• ChemBase编号: 191940
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)C(=O)N2CCC(CC2)C)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C17H20N2O3/c1-11-5-7-19(8-6-11)17(21)16(20)14-10-18-15-4-3-12(22-2)9-13(14)15/h3-4,9-11,18H,5-8H2,1-2H3
• InChIKey: BGTWUKWIZJHKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-(5-methoxy-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione

登记号

• PubChem SID: 164247850
• PubChem CID: 3487930

理论计算性质

• Acid pKa: 12.553863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.209373
• LogD (pH = 7.4): 2.2093701
• Log P: 2.209373
• 摩尔折射率: 84.1116 cm^3
• 极化性: 33.314 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds