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

• ChemBase编号: 522774
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H20FN5O/c20-16-3-1-2-15(12-16)13-18-22-19(26-23-18)14-24-8-10-25(11-9-24)17-4-6-21-7-5-17/h1-7,12H,8-11,13-14H2
• InChIKey: LSYLGZPYPPYOOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4856743
• LogD (pH = 7.4): 2.0837088
• Log P: 2.9469302
• 摩尔折射率: 98.4982 cm^3
• 极化性: 36.303265 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.85
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5