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

• ChemBase编号: 802624
• 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)C(NCC1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CCNC(C1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H17N3O3/c19-14(20)9-18-6-5-16-13(15(18)21)7-10-8-17-12-4-2-1-3-11(10)12/h1-4,8,13,16-17H,5-7,9H2,(H,19,20)
• InChIKey: HEINGIJSGHVPJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.7125332
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8761883
• LogD (pH = 7.4): -2.304898
• Log P: -1.8810263
• 摩尔折射率: 76.7086 cm^3
• 极化性: 30.93439 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%