1-(4-methylphenyl)-4-(6-methylpyridine-3-carbonyl)piperazin-2-one

• ChemBase ID: 856763
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C18H19N3O2/c1-13-3-7-16(8-4-13)21-10-9-20(12-17(21)22)18(23)15-6-5-14(2)19-11-15/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: DZCGJUZMPBZESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methylphenyl)-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
• Synonyms: 1-(4-methylphenyl)-4-[(6-methyl-3-pyridinyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.9144 cm^3
• Polarizability: 33.221573 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.294926
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2746964
• LogD (pH = 7.4): 1.3028122
• Log P: 1.3031837

供应商提供(Chembridge)

• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 0.91
• LOG S: -2.23