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

• ChemBase编号: 826472
• 分子式: C13H19F3N4O2
• 平均质量: 320.3107696
• 单一同位素质量: 320.14601053
• SMILES: c1(nc(on1)CN1C(C(=O)N(CC1)C)CCCC)C(F)(F)F
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4O2/c1-3-4-5-9-11(21)19(2)6-7-20(9)8-10-17-12(18-22-10)13(14,15)16/h9H,3-8H2,1-2H3
• InChIKey: MBILDINQZZYWCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3353477
• LogD (pH = 7.4): 2.3565333
• Log P: 2.35681
• 摩尔折射率: 74.1295 cm^3
• 极化性: 27.204844 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.69
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6