5-(2,6-dimethoxyphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazine

• ChemBase编号: 337053
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCN(CC1)c1ccccc1F)OC
• InChI: InChI=1S/C21H22FN5O2/c1-28-18-8-5-9-19(29-2)20(18)16-14-23-25-21(24-16)27-12-10-26(11-13-27)17-7-4-3-6-15(17)22/h3-9,14H,10-13H2,1-2H3
• InChIKey: PNNARNKVTMPFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazine
• 别名: 5-(2,6-dimethoxyphenyl)-3-[4-(2-fluorophenyl)-1-piperazinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.455456
• LogD (pH = 7.4): 3.45547
• Log P: 3.4554703
• 摩尔折射率: 111.4158 cm^3
• 极化性: 41.822308 Å^3
• 极化表面积: 63.61 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: 2.58
• LOG S: -4.62
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 3