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

• ChemBase编号: 334210
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1c(noc1c1cnc(N2CC(N(CC2)C)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1C)c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c1-13-12-25(10-9-24(13)2)17-8-7-14(11-21-17)19-22-18(23-26-19)15-5-3-4-6-16(15)20/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: ZKZNZSVXYHNIOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.034403
• LogD (pH = 7.4): 3.735282
• Log P: 4.180138
• 摩尔折射率: 120.4573 cm^3
• 极化性: 37.74186 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.95
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3