N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 449150
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C19H26F3N3O2/c1-13(2)11-25-8-7-23-18(27)16(25)10-17(26)24(3)12-14-5-4-6-15(9-14)19(20,21)22/h4-6,9,13,16H,7-8,10-12H2,1-3H3,(H,23,27)
• InChIKey: IGDSROCESIKNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.407905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4015465
• LogD (pH = 7.4): 2.0098078
• Log P: 2.327348
• 摩尔折射率: 97.298 cm^3
• 极化性: 36.708057 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5