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

• ChemBase编号: 545240
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: n1c(noc1CN1CCN(Cc2cc(F)ccc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21FN4O3/c22-17-3-1-2-15(10-17)12-25-6-8-26(9-7-25)13-20-23-21(24-29-20)16-4-5-18-19(11-16)28-14-27-18/h1-5,10-11H,6-9,12-14H2
• InChIKey: CGNTXWPEEKIQGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1500428
• LogD (pH = 7.4): 3.4965858
• Log P: 3.634595
• 摩尔折射率: 116.6009 cm^3
• 极化性: 40.817413 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 3.42
• LOG S: -1.24
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5