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

• ChemBase ID: 729677
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CC(Cn2cncc2)CCC1)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H23N5O2/c26-19(25-10-3-4-15(13-25)12-24-11-9-21-14-24)8-7-18-20(27)23-17-6-2-1-5-16(17)22-18/h1-2,5-6,9,11,14-15H,3-4,7-8,10,12-13H2,(H,23,27)
• InChIKey: SQRANZFIFKUSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.5
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0712502
• LogD (pH = 7.4): 1.5353044
• Log P: 1.6038591
• Molar Refractivity: 100.9369 cm^3
• Polarizability: 40.121048 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.039396
• H Acceptors: 5