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

• ChemBase编号: 345086
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1c1ccccc1)N1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c25-14-11-18-15-23(12-13-24(18)17-9-5-2-6-10-17)20-21-19(26-22-20)16-7-3-1-4-8-16/h1,3-4,7-8,17-18,25H,2,5-6,9-15H2
• InChIKey: BIVNEDWDJIHPJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61849225
• LogD (pH = 7.4): 2.3591914
• Log P: 3.5388865
• 摩尔折射率: 114.0425 cm^3
• 极化性: 39.63426 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5