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

• ChemBase编号: 409464
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1c(onc1CN1CC(N(CCc2ccccc2)CC1)CCO)C(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,3)20-22-19(23-27-20)16-24-12-13-25(18(15-24)10-14-26)11-9-17-7-5-4-6-8-17/h4-8,18,26H,9-16H2,1-3H3
• InChIKey: RFDTXNNKVRCJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-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): 0.8228808
• LogD (pH = 7.4): 2.6121619
• Log P: 3.448852
• 摩尔折射率: 109.1162 cm^3
• 极化性: 41.755623 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.69
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 8