3-benzyl-4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazin-2-one

• ChemBase ID: 644150
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-2-21-10-8-15(13-17(21)23)19(25)22-11-9-20-18(24)16(22)12-14-6-4-3-5-7-14/h3-8,10,13,16H,2,9,11-12H2,1H3,(H,20,24)
• InChIKey: OFQINSPOIRTFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(1-ethyl-2-oxopyridine-4-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6210912
• LogD (pH = 7.4): 0.62109166
• Log P: 0.6210917
• Molar Refractivity: 95.2528 cm^3
• Polarizability: 35.96263 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.49
• LOG S: -2.57
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4