3-(3-hydroxyquinoxalin-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 762040
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H21N5O2/c25-17(24-11-3-4-13(12-24)18-20-9-10-21-18)8-7-16-19(26)23-15-6-2-1-5-14(15)22-16/h1-2,5-6,9-10,13H,3-4,7-8,11-12H2,(H,20,21)(H,23,26)
• InChIKey: ZAHJTJSLKNCPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 3-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.032938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8607769
• LogD (pH = 7.4): 1.5739514
• Log P: 1.6168174
• Molar Refractivity: 95.8829 cm^3
• Polarizability: 38.279152 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -3.11
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4