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

• ChemBase编号: 865466
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H19FN6O/c19-15-3-1-2-14(10-15)11-16-22-18(26-23-16)13-24-6-8-25(9-7-24)17-12-20-4-5-21-17/h1-5,10,12H,6-9,11,13H2
• InChIKey: PBMIHHUPPRTILB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0159588
• LogD (pH = 7.4): 2.3335285
• Log P: 2.339538
• 摩尔折射率: 96.6548 cm^3
• 极化性: 35.44374 Å^3
• 极化表面积: 71.18 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: 1.16
• LOG S: -2.57
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5