2-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 685119
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(noc1CN1CCN(CC1)CCO)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H20N4O2/c20-11-10-18-6-8-19(9-7-18)12-14-16-15(17-21-14)13-4-2-1-3-5-13/h1-5,20H,6-12H2
• InChIKey: HZAUGAJHOSWLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}ethanol
• 别名: 2-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49580133
• LogD (pH = 7.4): 1.0915478
• Log P: 1.3827395
• 摩尔折射率: 92.2973 cm^3
• 极化性: 31.546738 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -0.37
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5