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

• ChemBase编号: 724597
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(noc1CN1CC(N(CC(C)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H28N4O2/c1-15(2)12-23-10-9-22(13-17(23)8-11-24)14-18-20-19(21-25-18)16-6-4-3-5-7-16/h3-7,15,17,24H,8-14H2,1-2H3
• InChIKey: QEPWMLUCZJBOGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20113131
• LogD (pH = 7.4): 1.5735924
• Log P: 2.7403991
• 摩尔折射率: 110.5771 cm^3
• 极化性: 38.914284 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -1.46
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6