3-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 416635
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(nc2c([nH]c1=O)cccc2)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2ccccc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-21(13-16-7-2-1-3-8-16)17-9-6-12-25(14-17)15-20-22(27)24-19-11-5-4-10-18(19)23-20/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,24,27)
• InChIKey: MCMAQEKTAIENKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1H-quinoxalin-2-one
• Synonyms: 3-{[3-(phenylacetyl)-1-piperidinyl]methyl}-2(1H)-quinoxalinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.458676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.968085
• LogD (pH = 7.4): 3.356859
• Log P: 3.5134373
• Molar Refractivity: 108.8845 cm^3
• Polarizability: 40.383636 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.35
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5