1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 359767
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(onc1CCC)CN1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C15H20N4O2S/c1-2-4-13-16-14(21-17-13)11-18-6-8-19(9-7-18)15(20)12-5-3-10-22-12/h3,5,10H,2,4,6-9,11H2,1H3
• InChIKey: VLEFZNBNUDVBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.208903
• LogD (pH = 7.4): 2.253755
• Log P: 2.254358
• 摩尔折射率: 86.2778 cm^3
• 极化性: 32.048134 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.69
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3