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

• ChemBase编号: 599840
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN4O2/c17-14-4-2-1-3-13(14)11-15-18-16(23-19-15)12-21-7-5-20(6-8-21)9-10-22/h1-4,22H,5-12H2
• InChIKey: FPGCWYKMHDXOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-(4-{[3-(2-chlorobenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.058381133
• LogD (pH = 7.4): 1.6319817
• Log P: 1.9097054
• 摩尔折射率: 91.0373 cm^3
• 极化性: 34.521626 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -0.95
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6