N-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 865997
• Molecular Formular: C19H23FN6O2
• Molecular Mass: 386.4233232
• Monoisotopic Mass: 386.18665223
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1cn(nc1)Cc1c(F)cccc1)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN6O2/c1-23-6-7-24-8-9-25(13-17(24)18(23)27)19(28)22-15-10-21-26(12-15)11-14-4-2-3-5-16(14)20/h2-5,10,12,17H,6-9,11,13H2,1H3,(H,22,28)
• InChIKey: NJHRAQCPXCTHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5216778
• LogD (pH = 7.4): 0.6242116
• Log P: 0.62574166
• Molar Refractivity: 114.6501 cm^3
• Polarizability: 38.412853 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.54
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 3