N-(3-acetamidophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

• ChemBase编号: 368012
• 分子式: C15H19F3N4O2
• 平均质量: 344.3321696
• 单一同位素质量: 344.14601053
• SMILES: C(=O)(N1CCN(CC(F)(F)F)CC1)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C15H19F3N4O2/c1-11(23)19-12-3-2-4-13(9-12)20-14(24)22-7-5-21(6-8-22)10-15(16,17)18/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,20,24)
• InChIKey: NDEGYWJLSYPZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamidophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-acetamidophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• 别名: N-[3-(acetylamino)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.079084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3646688
• LogD (pH = 7.4): 1.3646878
• Log P: 1.364689
• 摩尔折射率: 85.7543 cm^3
• 极化性: 30.604952 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.0
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4