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

• ChemBase编号: 461424
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: n1c(noc1CN1C(C(=O)NCC1)(C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCCN(C1(C)C)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-15(2)14(24)20-7-8-23(15)9-12-21-13(22-25-12)10-3-5-11(6-4-10)16(17,18)19/h3-6H,7-9H2,1-2H3,(H,20,24)
• InChIKey: IHNPCQUIAWKBAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5414457
• LogD (pH = 7.4): 2.7107813
• Log P: 2.7134323
• 摩尔折射率: 95.9703 cm^3
• 极化性: 31.771233 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: 2.91
• LOG S: -2.07
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3