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

• ChemBase编号: 339418
• 分子式: C19H22F3N5O3
• 平均质量: 425.4048896
• 单一同位素质量: 425.16747425
• SMILES: c1(nonc1C)CN(C(=O)CC1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nonc1C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N5O3/c1-12-15(25-30-24-12)11-26(2)17(28)9-16-18(29)23-7-8-27(16)10-13-5-3-4-6-14(13)19(20,21)22/h3-6,16H,7-11H2,1-2H3,(H,23,29)
• InChIKey: CLVIOUBOEGQKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -0.6

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.263899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30658278
• LogD (pH = 7.4): 0.6036647
• Log P: 0.6092052
• 摩尔折射率: 102.6063 cm^3
• 极化性: 37.8485 Å^3
• 极化表面积: 91.57 Å^2