4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dimethylpiperazine

• ChemBase编号: 642265
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C16H21FN4O/c1-12-10-21(8-7-20(12)2)11-16-18-15(19-22-16)9-13-5-3-4-6-14(13)17/h3-6,12H,7-11H2,1-2H3
• InChIKey: OIGYLZZOYIKDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dimethylpiperazine
• IUPAC传统名: 4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dimethylpiperazine
• 别名: 4-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32045397
• LogD (pH = 7.4): 2.0559077
• Log P: 2.5949275
• 摩尔折射率: 84.5754 cm^3
• 极化性: 31.67724 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -0.74
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4