4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 527248
• 分子式: C14H15F3N2O4
• 平均质量: 332.2751096
• 单一同位素质量: 332.09839163
• SMILES: N1(C(=O)c2cc(OCC(F)(F)F)ccc2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C14H15F3N2O4/c15-14(16,17)8-23-10-3-1-2-9(6-10)12(20)19-5-4-18-11(7-19)13(21)22/h1-3,6,11,18H,4-5,7-8H2,(H,21,22)
• InChIKey: OUHYHLAHYSOZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid
• 别名: 4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1163585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2446009
• LogD (pH = 7.4): -1.3627203
• Log P: -1.2433269
• 摩尔折射率: 73.4284 cm^3
• 极化性: 27.593092 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -4.63
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4