N-(2-fluoro-4-methoxyphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 379103
• Molecular Formular: C16H18FN5O3
• Molecular Mass: 347.3442232
• Monoisotopic Mass: 347.13936768
• SMILES: c1(N2CCN(C(=O)Nc3c(cc(cc3)OC)F)CC2)c(=O)[nH]ccn1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C16H18FN5O3/c1-25-11-2-3-13(12(17)10-11)20-16(24)22-8-6-21(7-9-22)14-15(23)19-5-4-18-14/h2-5,10H,6-9H2,1H3,(H,19,23)(H,20,24)
• InChIKey: BOIWMMGGSGVKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methoxyphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-fluoro-4-methoxyphenyl)-4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carboxamide
• Synonyms: N-(2-fluoro-4-methoxyphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.433914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3323711
• LogD (pH = 7.4): 0.3322521
• Log P: 0.33261243
• Molar Refractivity: 89.6662 cm^3
• Polarizability: 32.92854 Å^3
• Polar Surface Area: 86.27 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: -0.88
• LOG S: -2.29
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3