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

• ChemBase编号: 837037
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H20FN5O2/c1-14(27)25-8-10-26(11-9-25)19-7-4-16(13-22-19)20-23-18(24-28-20)12-15-2-5-17(21)6-3-15/h2-7,13H,8-12H2,1H3
• InChIKey: XJLWGBPRBXEJKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9654002
• LogD (pH = 7.4): 3.0443873
• Log P: 3.0454981
• 摩尔折射率: 114.2449 cm^3
• 极化性: 38.53634 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -4.05
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4