2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoxaline

• ChemBase ID: 855541
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1(c(ncc1)C1CCN(c2nc3c(nc2)cccc3)CC1)CC1CCC1
• Canonical SMILES: C1CC(C1)Cn1ccnc1C1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H25N5/c1-2-7-19-18(6-1)23-14-20(24-19)25-11-8-17(9-12-25)21-22-10-13-26(21)15-16-4-3-5-16/h1-2,6-7,10,13-14,16-17H,3-5,8-9,11-12,15H2
• InChIKey: MLMBJCRBPBPQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoxaline
• IUPAC Traditional name: 2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}quinoxaline
• Synonyms: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7691245
• LogD (pH = 7.4): 3.5877242
• Log P: 3.7246985
• Molar Refractivity: 102.8239 cm^3
• Polarizability: 40.41923 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -3.7
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4