2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoxaline

• ChemBase ID: 668389
• Molecular Formular: C23H23N5
• Molecular Mass: 369.46222
• Monoisotopic Mass: 369.19534576
• SMILES: c1(c(C2CN(c3nc4c(nc3)cccc4)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1cn[nH]c1C1CCCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H23N5/c1-2-7-17(8-3-1)13-19-14-25-27-23(19)18-9-6-12-28(16-18)22-15-24-20-10-4-5-11-21(20)26-22/h1-5,7-8,10-11,14-15,18H,6,9,12-13,16H2,(H,25,27)
• InChIKey: XSPAEPGVFMLRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoxaline
• IUPAC Traditional name: 2-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]quinoxaline
• Synonyms: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5512166
• LogD (pH = 7.4): 4.5523367
• Log P: 4.552351
• Molar Refractivity: 112.2584 cm^3
• Polarizability: 43.395267 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -4.87
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4