4-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxylic acid

• ChemBase编号: 568847
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H17N3O3/c19-14(18-6-5-16-13(9-18)15(20)21)7-10-8-17-12-4-2-1-3-11(10)12/h1-4,8,13,16-17H,5-7,9H2,(H,20,21)
• InChIKey: WJKUFBDSFUYJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxylic acid
• 别名: 4-(1H-indol-3-ylacetyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7463487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9441009
• LogD (pH = 7.4): -2.0624828
• Log P: -1.9430162
• 摩尔折射率: 76.653 cm^3
• 极化性: 30.933704 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -3.85
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3