3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 371947
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=c1[nH]c2ccccc2nc1C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H20N4O3/c25-19-18(22-16-8-1-2-9-17(16)23-19)20(26)24-11-5-7-15(12-24)27-13-14-6-3-4-10-21-14/h1-4,6,8-10,15H,5,7,11-13H2,(H,23,25)
• InChIKey: XQWZHCGIGFPKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-quinoxalin-2-one
• Synonyms: 3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8276798
• LogD (pH = 7.4): 1.835613
• Log P: 1.8358206
• Molar Refractivity: 102.5533 cm^3
• Polarizability: 37.9573 Å^3
• Polar Surface Area: 83.89 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: 0.55
• LOG S: -1.03
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4