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

• ChemBase ID: 622643
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H22N4O2/c26-20(25-14-6-4-10-19(25)17-9-3-5-13-22-17)12-11-18-21(27)24-16-8-2-1-7-15(16)23-18/h1-3,5,7-9,13,19H,4,6,10-12,14H2,(H,24,27)
• InChIKey: PXEDRYUICBUDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8229194
• LogD (pH = 7.4): 2.8369265
• Log P: 2.837208
• Molar Refractivity: 100.666 cm^3
• Polarizability: 40.568684 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: 2.7
• LOG S: -2.85
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4