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

• ChemBase ID: 652533
• Molecular Formular: C20H19F3N2O2
• Molecular Mass: 376.3722696
• Monoisotopic Mass: 376.13986252
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c(c(c(cc1)F)F)F
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H19F3N2O2/c1-12-7-13(2)9-14(8-12)10-24-5-6-25(11-17(24)26)20(27)15-3-4-16(21)19(23)18(15)22/h3-4,7-9H,5-6,10-11H2,1-2H3
• InChIKey: FQGLSZWKTDKEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404142
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.397528
• LogD (pH = 7.4): 3.397528
• Log P: 3.397528
• Molar Refractivity: 96.0052 cm^3
• Polarizability: 35.102818 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.01
• LOG S: -3.66
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3