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

• ChemBase ID: 402291
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: n1(c(ncc1)C1CCN(c2nc3c(nc2)cccc3)CC1)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)Cn1ccnc1C1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H22N6/c1-2-7-20-19(6-1)25-15-21(26-20)27-12-8-17(9-13-27)22-24-11-14-28(22)16-18-5-3-4-10-23-18/h1-7,10-11,14-15,17H,8-9,12-13,16H2
• InChIKey: GYBCLRACDNZTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0439835
• LogD (pH = 7.4): 2.9609375
• Log P: 3.0878253
• Molar Refractivity: 108.2144 cm^3
• Polarizability: 42.476833 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: 1.12
• LOG S: -1.56
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4