3-benzyl-4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase ID: 363193
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H21N3O3/c1-12-10-13(2)21-18(24)16(12)19(25)22-9-8-20-17(23)15(22)11-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: AWMKUSXISOTYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63822955
• LogD (pH = 7.4): 0.63814145
• Log P: 0.6382309
• Molar Refractivity: 95.7837 cm^3
• Polarizability: 35.96263 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.19
• LOG S: -2.82
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 3