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

• ChemBase编号: 469523
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1c(onc1c1ccccc1)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19FN4O/c20-17-8-4-5-15(13-17)14-23-9-11-24(12-10-23)19-21-18(22-25-19)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2
• InChIKey: HQQHUHMMVCLMGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.494541
• LogD (pH = 7.4): 4.65678
• Log P: 4.7393517
• 摩尔折射率: 106.8662 cm^3
• 极化性: 36.095245 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.21
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4