2-(2-hydroxyethyl)-3-oxo-N-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

• ChemBase编号: 323006
• 分子式: C13H14F3N3O3
• 平均质量: 317.2637696
• 单一同位素质量: 317.09872598
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc(c(c(c1)F)F)F
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C13H14F3N3O3/c14-8-5-7(6-9(15)11(8)16)18-13(22)19-3-2-17-12(21)10(19)1-4-20/h5-6,10,20H,1-4H2,(H,17,21)(H,18,22)
• InChIKey: LLRXDXIQZCROCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-3-oxo-N-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
• IUPAC传统名: 2-(2-hydroxyethyl)-3-oxo-N-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
• 别名: 2-(2-hydroxyethyl)-3-oxo-N-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.682935
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.057874165
• LogD (pH = 7.4): 0.05785419
• Log P: 0.057874423
• 摩尔折射率: 71.7778 cm^3
• 极化性: 26.099138 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.13
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3