2-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}quinoxaline

• ChemBase ID: 758350
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1nc(cn1CC1CN(c2nc3c(nc2)cccc3)CCC1)C(C)(C)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCCN(C1)c1cnc2c(n1)cccc2)(C)C
• InChI: InChI=1S/C20H26N6/c1-20(2,3)18-14-26(24-23-18)13-15-7-6-10-25(12-15)19-11-21-16-8-4-5-9-17(16)22-19/h4-5,8-9,11,14-15H,6-7,10,12-13H2,1-3H3
• InChIKey: PZMGOYOCWFIRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}quinoxaline
• IUPAC Traditional name: 2-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}quinoxaline
• Synonyms: 2-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.290621
• LogD (pH = 7.4): 4.291499
• Log P: 4.2915106
• Molar Refractivity: 113.987 cm^3
• Polarizability: 40.253456 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.74
• LOG S: -4.95
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4