N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 517982
• 分子式: C14H15F4N3O3
• 平均质量: 349.2808128
• 单一同位素质量: 349.10495424
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H15F4N3O3/c15-11-8(14(16,17)18)2-1-3-9(11)20-13(24)21-6-5-19-12(23)10(21)4-7-22/h1-3,10,22H,4-7H2,(H,19,23)(H,20,24)
• InChIKey: GFRISKMICZZUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.131489
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6503181
• LogD (pH = 7.4): 0.65024394
• Log P: 0.65031904
• 摩尔折射率: 77.3187 cm^3
• 极化性: 27.854504 Å^3
• 极化表面积: 81.67 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: 3
• Log P: -0.23
• LOG S: -2.86
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4