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

• ChemBase编号: 483296
• 分子式: C19H19FN4O2S
• 平均质量: 386.4431632
• 单一同位素质量: 386.12127509
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2S/c20-15-5-2-1-4-14(15)12-17-21-18(26-22-17)13-23-7-9-24(10-8-23)19(25)16-6-3-11-27-16/h1-6,11H,7-10,12-13H2
• InChIKey: RCMNONBBHROZLO-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-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0958583
• LogD (pH = 7.4): 3.1376767
• Log P: 3.138237
• 摩尔折射率: 101.9882 cm^3
• 极化性: 37.64295 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.39
• LOG S: -2.88
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5