4-benzyl-3-[1-(quinoxalin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 612476
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc3c(nc2)cccc3)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H22N6O/c29-22-26-25-21(28(22)15-16-6-2-1-3-7-16)17-10-12-27(13-11-17)20-14-23-18-8-4-5-9-19(18)24-20/h1-9,14,17H,10-13,15H2,(H,26,29)
• InChIKey: HASOUUCLJPRCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(quinoxalin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(quinoxalin-2-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(2-quinoxalinyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6854312
• LogD (pH = 7.4): 3.685996
• Log P: 3.686327
• Molar Refractivity: 110.6056 cm^3
• Polarizability: 43.131317 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.84
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4