N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 488257
• 分子式: C12H11F4N3O2
• 平均质量: 305.2282528
• 单一同位素质量: 305.07873949
• SMILES: C(=O)(N1CC(=O)NCC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: O=C1NCCN(C1)C(=O)Nc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11F4N3O2/c13-8-3-7(12(14,15)16)4-9(5-8)18-11(21)19-2-1-17-10(20)6-19/h3-5H,1-2,6H2,(H,17,20)(H,18,21)
• InChIKey: ZUAZIKMDIIEOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.488793
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0685046
• LogD (pH = 7.4): 1.0684735
• Log P: 1.068505
• 摩尔折射率: 66.4157 cm^3
• 极化性: 23.55634 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.77
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2