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

• ChemBase编号: 354379
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1CN1CCN(CC1)CCO)c1ccc(cc1)OC
• Canonical SMILES: OCCN1CCN(CC1)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H22N4O3/c1-22-14-4-2-13(3-5-14)16-17-15(23-18-16)12-20-8-6-19(7-9-20)10-11-21/h2-5,21H,6-12H2,1H3
• InChIKey: UCLUXPCCFMEBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[3-(4-methoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69006157
• LogD (pH = 7.4): 0.8963804
• Log P: 1.1866554
• 摩尔折射率: 98.7605 cm^3
• 极化性: 34.069706 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -0.23
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 5