4-(2,3-difluoro-4-methoxybenzoyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 692509
• Molecular Formular: C21H22F2N2O3
• Molecular Mass: 388.4077864
• Monoisotopic Mass: 388.15984901
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H22F2N2O3/c1-13-8-14(2)10-15(9-13)11-24-6-7-25(12-18(24)26)21(27)16-4-5-17(28-3)20(23)19(16)22/h4-5,8-10H,6-7,11-12H2,1-3H3
• InChIKey: ODYIENRGCMTTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-difluoro-4-methoxybenzoyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(2,3-difluoro-4-methoxybenzoyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• Synonyms: 4-(2,3-difluoro-4-methoxybenzoyl)-1-(3,5-dimethylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404142
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0971546
• LogD (pH = 7.4): 3.0971546
• Log P: 3.0971546
• Molar Refractivity: 102.252 cm^3
• Polarizability: 37.89488 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -4.05
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4