2-(2-hydroxyethyl)-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 494123
• 分子式: C14H16F3N3O4
• 平均质量: 347.2897496
• 单一同位素质量: 347.10929067
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O4/c15-14(16,17)24-10-3-1-9(2-4-10)19-13(23)20-7-6-18-12(22)11(20)5-8-21/h1-4,11,21H,5-8H2,(H,18,22)(H,19,23)
• InChIKey: JAGBHHPRCJMBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 2-(2-hydroxyethyl)-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
• 别名: 2-(2-hydroxyethyl)-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.336119
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0608802
• LogD (pH = 7.4): 1.0608797
• Log P: 1.0608802
• 摩尔折射率: 74.1989 cm^3
• 极化性: 28.766424 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.72
• LOG S: -2.43
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5