2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]quinoxaline

• ChemBase ID: 487607
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(n(ccn1)CCCC)C1CCN(c2nc3c(nc2)cccc3)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H25N5/c1-2-3-11-25-14-10-21-20(25)16-8-12-24(13-9-16)19-15-22-17-6-4-5-7-18(17)23-19/h4-7,10,14-16H,2-3,8-9,11-13H2,1H3
• InChIKey: LWPMYCDBLKCZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8674123
• LogD (pH = 7.4): 3.6859553
• Log P: 3.8234518
• Molar Refractivity: 100.1545 cm^3
• Polarizability: 39.310482 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -3.72
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5