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

• ChemBase ID: 512389
• Molecular Formular: C13H13F3N2O3
• Molecular Mass: 302.2491296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4079441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1585077
• LogD (pH = 7.4): -1.2767758
• Log P: -1.1573479
• Molar Refractivity: 67.4888 cm^3
• Polarizability: 25.014395 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -3.94
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2