2-[4-(furan-3-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 665506
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2cocc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C15H15F3N4O2/c1-10-8-12(15(16,17)18)20-14(19-10)22-5-3-21(4-6-22)13(23)11-2-7-24-9-11/h2,7-9H,3-6H2,1H3
• InChIKey: ZBORPOHIRBEZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(furan-3-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(furan-3-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(3-furoyl)-1-piperazinyl]-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.297625
• LogD (pH = 7.4): 2.3000374
• Log P: 2.3000681
• 摩尔折射率: 80.7953 cm^3
• 极化性: 28.711544 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3