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

• ChemBase编号: 343131
• 分子式: C18H20FN5OS
• 平均质量: 373.4477032
• 单一同位素质量: 373.13725951
• SMILES: n1c(noc1C)CN1CCN(Cc2nc(cs2)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H20FN5OS/c1-13-20-17(22-25-13)10-23-6-8-24(9-7-23)11-18-21-16(12-26-18)14-2-4-15(19)5-3-14/h2-5,12H,6-11H2,1H3
• InChIKey: DBNICYFWVRIFLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.908215
• LogD (pH = 7.4): 2.8531423
• Log P: 2.8987854
• 摩尔折射率: 99.3469 cm^3
• 极化性: 38.556606 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.03
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5