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

• ChemBase编号: 384168
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O/c1-24-8-10-25(11-9-24)18-7-4-15(13-21-18)19-22-17(23-26-19)12-14-2-5-16(20)6-3-14/h2-7,13H,8-12H2,1H3
• InChIKey: WUIMRNSQIPSJSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8506297
• LogD (pH = 7.4): 3.4419482
• Log P: 3.7324212
• 摩尔折射率: 109.9737 cm^3
• 极化性: 36.977905 Å^3
• 极化表面积: 58.29 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: 3.18
• LOG S: -3.48
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4