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

• ChemBase编号: 606037
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN4O/c1-16-6-2-5-9-19(16)26-12-10-25(11-13-26)15-21-23-20(24-27-21)14-17-7-3-4-8-18(17)22/h2-9H,10-15H2,1H3
• InChIKey: VVSLOSVNVSEWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0455775
• LogD (pH = 7.4): 4.6627374
• Log P: 4.6805043
• 摩尔折射率: 105.6963 cm^3
• 极化性: 38.95066 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.13
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5