3-(3-hydroxyquinoxalin-2-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 480539
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: N1(C(c2nccs2)CCCC1)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H20N4O2S/c24-17(23-11-4-3-7-16(23)19-20-10-12-26-19)9-8-15-18(25)22-14-6-2-1-5-13(14)21-15/h1-2,5-6,10,12,16H,3-4,7-9,11H2,(H,22,25)
• InChIKey: MVMVBMFRWYKZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 3-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-piperidinyl]propyl}-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.705188
• LogD (pH = 7.4): 2.7052672
• Log P: 2.7053678
• Molar Refractivity: 97.8805 cm^3
• Polarizability: 39.243347 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.52
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4