4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 575576
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13-9-17(19(25)21-14(13)2)20(26)23-8-7-22(18(24)12-23)11-15-5-4-6-16(10-15)27-3/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,21,25)
• InChIKey: QENFPZPRPXESLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20361684
• LogD (pH = 7.4): 0.20352213
• Log P: 0.20361823
• Molar Refractivity: 102.6433 cm^3
• Polarizability: 38.492985 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.47
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4