4-(5-propyl-1,2,4-oxadiazol-3-yl)piperazine-2-carboxylic acid

• ChemBase编号: 684985
• 分子式: C10H16N4O3
• 平均质量: 240.25904
• 单一同位素质量: 240.12224039
• SMILES: c1(nc(on1)CCC)N1CC(C(=O)O)NCC1
• Canonical SMILES: CCCc1onc(n1)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C10H16N4O3/c1-2-3-8-12-10(13-17-8)14-5-4-11-7(6-14)9(15)16/h7,11H,2-6H2,1H3,(H,15,16)
• InChIKey: YIPWBNINWRXCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-propyl-1,2,4-oxadiazol-3-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-propyl-1,2,4-oxadiazol-3-yl)piperazine-2-carboxylic acid
• 别名: 4-(5-propyl-1,2,4-oxadiazol-3-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4523506
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.610397
• LogD (pH = 7.4): -1.6212683
• Log P: -1.6103709
• 摩尔折射率: 61.3026 cm^3
• 极化性: 22.6737 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.67
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4