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

• ChemBase编号: 829219
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(noc1c1ccccc1)N1CC(N(CC1)CCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-16-12-20-17-26(15-14-25(20)13-11-18-7-3-1-4-8-18)22-23-21(28-24-22)19-9-5-2-6-10-19/h1-10,20,27H,11-17H2
• InChIKey: IIVDXYGLLGMMQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3344702
• LogD (pH = 7.4): 3.0922432
• Log P: 3.7527504
• 摩尔折射率: 122.3959 cm^3
• 极化性: 42.517944 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.37
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7