6-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)quinoxaline

• ChemBase ID: 315559
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3nccnc3cc2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H22N6O2/c1-27-13-16-12-25(23-22-16)11-14-4-8-24(9-5-14)19(26)15-2-3-17-18(10-15)21-7-6-20-17/h2-3,6-7,10,12,14H,4-5,8-9,11,13H2,1H3
• InChIKey: ZKGKCXVVBITVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)quinoxaline
• IUPAC Traditional name: 6-(4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)quinoxaline
• Synonyms: 6-[(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8717683
• LogD (pH = 7.4): 0.87178665
• Log P: 0.8717869
• Molar Refractivity: 110.9665 cm^3
• Polarizability: 39.031193 Å^3
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.22
• LOG S: -3.0
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 5