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

• ChemBase ID: 527248
• Molecular Formular: C14H15F3N2O4
• Molecular Mass: 332.2751096
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid
• Synonyms: 4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1163585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2446009
• LogD (pH = 7.4): -1.3627203
• Log P: -1.2433269
• Molar Refractivity: 73.4284 cm^3
• Polarizability: 27.593092 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -4.63
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4