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

• ChemBase编号: 802660
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C(C(=O)O)N1C(=O)CNC(C1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CC(NCC1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H17N3O3/c19-14-7-16-11(8-18(14)9-15(20)21)5-10-6-17-13-4-2-1-3-12(10)13/h1-4,6,11,16-17H,5,7-9H2,(H,20,21)
• InChIKey: MQMIAXDNTYXHCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.712959
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0275748
• LogD (pH = 7.4): -2.4604828
• Log P: -2.0322917
• 摩尔折射率: 76.6335 cm^3
• 极化性: 30.934433 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%