4-{2-[3,5-bis(trifluoromethyl)phenyl]acetyl}piperazine-2-carboxylic acid

• ChemBase ID: 566333
• Molecular Formular: C15H14F6N2O3
• Molecular Mass: 384.2736792
• Monoisotopic Mass: 384.09086164
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H14F6N2O3/c16-14(17,18)9-3-8(4-10(6-9)15(19,20)21)5-12(24)23-2-1-22-11(7-23)13(25)26/h3-4,6,11,22H,1-2,5,7H2,(H,25,26)
• InChIKey: AFHZYEXMFIJUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3,5-bis(trifluoromethyl)phenyl]acetyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{2-[3,5-bis(trifluoromethyl)phenyl]acetyl}piperazine-2-carboxylic acid
• Synonyms: 4-{[3,5-bis(trifluoromethyl)phenyl]acetyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1531687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30564356
• LogD (pH = 7.4): -0.42355147
• Log P: -0.30441374
• Molar Refractivity: 77.5139 cm^3
• Polarizability: 28.54013 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -5.84
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3