2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoxaline

• ChemBase ID: 585624
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: n1(c(ncc1)C1CCN(c2nc3c(nc2)cccc3)CC1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H22N6/c1-2-6-20-19(5-1)25-15-21(26-20)27-11-7-18(8-12-27)22-24-10-13-28(22)16-17-4-3-9-23-14-17/h1-6,9-10,13-15,18H,7-8,11-12,16H2
• InChIKey: QDZXWQGPOFOEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoxaline
• IUPAC Traditional name: 2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}quinoxaline
• Synonyms: 2-{4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8914291
• LogD (pH = 7.4): 2.8755507
• Log P: 3.0063534
• Molar Refractivity: 108.7366 cm^3
• Polarizability: 42.47593 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