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

• ChemBase编号: 822125
• 分子式: C14H13F3N4O2
• 平均质量: 326.2738296
• 单一同位素质量: 326.09906034
• SMILES: n1c(noc1CN1CC(=O)NCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O2/c15-14(16,17)10-3-1-9(2-4-10)13-19-12(23-20-13)8-21-6-5-18-11(22)7-21/h1-4H,5-8H2,(H,18,22)
• InChIKey: AJSNPHRQYPAKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-2-one
• 别名: 4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.476088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.866279
• LogD (pH = 7.4): 1.9192742
• Log P: 1.9199945
• 摩尔折射率: 86.7631 cm^3
• 极化性: 28.151108 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.88
• LOG S: -3.18
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4