4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 512389
• 分子式: C13H13F3N2O3
• 平均质量: 302.2491296
• 单一同位素质量: 302.08782695
• SMILES: C(=O)(N1CC(C(=O)O)NCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O3/c14-13(15,16)9-4-2-1-3-8(9)11(19)18-6-5-17-10(7-18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)
• InChIKey: CHVDVAPMVVXDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4079441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1585077
• LogD (pH = 7.4): -1.2767758
• Log P: -1.1573479
• 摩尔折射率: 67.4888 cm^3
• 极化性: 25.014395 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -3.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2