1-(4-methylphenyl)-4-[2-(morpholin-4-yl)benzoyl]piperazin-2-one

• ChemBase ID: 495746
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C22H25N3O3/c1-17-6-8-18(9-7-17)25-11-10-24(16-21(25)26)22(27)19-4-2-3-5-20(19)23-12-14-28-15-13-23/h2-9H,10-16H2,1H3
• InChIKey: KKDBFMRGVZGNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-4-[2-(morpholin-4-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 1-(4-methylphenyl)-4-[2-(morpholin-4-yl)benzoyl]piperazin-2-one
• Synonyms: 1-(4-methylphenyl)-4-[2-(4-morpholinyl)benzoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.294925
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2790291
• LogD (pH = 7.4): 2.2790294
• Log P: 2.2790294
• Molar Refractivity: 108.9829 cm^3
• Polarizability: 40.825424 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.57
• LOG S: -2.45
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3