5-phenyl-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,2,4-triazine

• ChemBase编号: 742388
• 分子式: C20H18F3N5
• 平均质量: 385.3856296
• 单一同位素质量: 385.15143026
• SMILES: c1(nc(cnn1)c1ccccc1)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)c1nncc(n1)c1ccccc1)(F)F
• InChI: InChI=1S/C20H18F3N5/c21-20(22,23)16-7-4-8-17(13-16)27-9-11-28(12-10-27)19-25-18(14-24-26-19)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2
• InChIKey: QKGNWLTZZLRBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,2,4-triazine
• IUPAC传统名: 5-phenyl-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,2,4-triazine
• 别名: 5-phenyl-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-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): 4.505667
• LogD (pH = 7.4): 4.5059557
• Log P: 4.5059595
• 摩尔折射率: 104.2467 cm^3
• 极化性: 38.06781 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -6.16
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3