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

• ChemBase编号: 380009
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: n1c(noc1CN1CCN(C(=O)C)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-11(24)23-8-6-22(7-9-23)10-14-20-15(21-25-14)12-2-4-13(5-3-12)16(17,18)19/h2-5H,6-10H2,1H3
• InChIKey: LVRKKIHCPJUNQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9725477
• LogD (pH = 7.4): 2.2608356
• Log P: 2.2660854
• 摩尔折射率: 96.2499 cm^3
• 极化性: 31.771235 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.81
• LOG S: -1.58
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3