3-[4-(4-fluorophenyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase编号: 675506
• 分子式: C20H20FN5
• 平均质量: 349.4047032
• 单一同位素质量: 349.17027389
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C20H20FN5/c1-15-4-2-3-5-18(15)19-14-22-24-20(23-19)26-12-10-25(11-13-26)17-8-6-16(21)7-9-17/h2-9,14H,10-13H2,1H3
• InChIKey: VSWAYLMAGPKNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[4-(4-fluorophenyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• 别名: 3-[4-(4-fluorophenyl)-1-piperazinyl]-5-(2-methylphenyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2837667
• LogD (pH = 7.4): 4.2842283
• Log P: 4.284234
• 摩尔折射率: 103.5306 cm^3
• 极化性: 38.53377 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.23
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3