4-({1-[1-(quinoxalin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one

• ChemBase ID: 467551
• Molecular Formular: C20H24N8O
• Molecular Mass: 392.45756
• Monoisotopic Mass: 392.20730743
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(c2nc3c(nc2)cccc3)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H24N8O/c29-20-14-26(10-7-21-20)12-15-13-28(25-24-15)16-5-8-27(9-6-16)19-11-22-17-3-1-2-4-18(17)23-19/h1-4,11,13,16H,5-10,12,14H2,(H,21,29)
• InChIKey: WNDHAHCKKAYRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[1-(quinoxalin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one
• IUPAC Traditional name: 4-({1-[1-(quinoxalin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)piperazin-2-one
• Synonyms: 4-{[1-(1-quinoxalin-2-ylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.706937
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.57978004
• LogD (pH = 7.4): 0.60418695
• Log P: 0.6045069
• Molar Refractivity: 119.8289 cm^3
• Polarizability: 42.325375 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.92
• LOG S: -2.85
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4