2-{3-[(1H-indol-3-yl)methyl]-5-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 802681
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C(C(=O)O)N1CC(NC(=O)C1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(CC(N1)Cc1c[nH]c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C15H17N3O3/c19-14-8-18(9-15(20)21)7-11(17-14)5-10-6-16-13-4-2-1-3-12(10)13/h1-4,6,11,16H,5,7-9H2,(H,17,19)(H,20,21)
• InChIKey: PEDOFXCTWRDREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1H-indol-3-yl)methyl]-5-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: [3-(1H-indol-3-ylmethyl)-5-oxopiperazin-1-yl]acetic acid
• 别名: [3-(1H-INDOL-3-YLMETHYL)-5-OXO-PIPERAZIN-1-YL]-ACETIC ACID

理论计算性质

• Acid pKa: 3.2203877
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1130372
• LogD (pH = 7.4): -2.4471219
• Log P: -0.98117805
• 摩尔折射率: 77.0315 cm^3
• 极化性: 30.934431 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%