2-(3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)quinoxaline

• ChemBase ID: 864199
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1nc(cn1CC1CN(C(=O)c2nc3c(nc2)cccc3)CCC1)CC(C)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C21H26N6O/c1-15(2)10-17-14-27(25-24-17)13-16-6-5-9-26(12-16)21(28)20-11-22-18-7-3-4-8-19(18)23-20/h3-4,7-8,11,14-16H,5-6,9-10,12-13H2,1-2H3
• InChIKey: CLKZHSDDCMINOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.905432
• LogD (pH = 7.4): 2.905439
• Log P: 2.9054391
• Molar Refractivity: 117.8188 cm^3
• Polarizability: 42.030987 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -3.52
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 8