N-[4-fluoro-3-(trifluoromethyl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 555359
• Molecular Formular: C15H16F4N4O2
• Molecular Mass: 360.3067528
• Monoisotopic Mass: 360.12093865
• SMILES: C12CN(C(=O)Nc3cc(C(F)(F)F)c(cc3)F)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C15H16F4N4O2/c16-11-2-1-9(7-10(11)15(17,18)19)21-14(25)23-6-5-22-4-3-20-13(24)12(22)8-23/h1-2,7,12H,3-6,8H2,(H,20,24)(H,21,25)
• InChIKey: LSSGXOLCQKXBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-[4-fluoro-3-(trifluoromethyl)phenyl]-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4515295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0440028
• LogD (pH = 7.4): 1.12641
• Log P: 1.1275809
• Molar Refractivity: 82.2111 cm^3
• Polarizability: 29.75445 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.87
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 1