3-(3-hydroxyquinoxalin-2-yl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 627473
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1C(CCn2nccc2)CCCC1)O
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H25N5O2/c27-20(10-9-19-21(28)24-18-8-2-1-7-17(18)23-19)26-14-4-3-6-16(26)11-15-25-13-5-12-22-25/h1-2,5,7-8,12-13,16H,3-4,6,9-11,14-15H2,(H,24,28)
• InChIKey: GPZPDJYOBXSWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3861358
• LogD (pH = 7.4): 2.3861866
• Log P: 2.386287
• Molar Refractivity: 116.5152 cm^3
• Polarizability: 41.9571 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.38
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6