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

• ChemBase ID: 736986
• Molecular Formular: C19H17F3N2O3
• Molecular Mass: 378.3450896
• Monoisotopic Mass: 378.11912707
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)c(c(c(cc1)F)F)F
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H17F3N2O3/c1-27-13-4-2-12(3-5-13)10-23-8-9-24(11-16(23)25)19(26)14-6-7-15(20)18(22)17(14)21/h2-7H,8-11H2,1H3
• InChIKey: MWXAPXZWMLKAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404146
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.213014
• LogD (pH = 7.4): 2.213014
• Log P: 2.213014
• Molar Refractivity: 92.386 cm^3
• Polarizability: 34.167526 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: 1.0
• LOG S: -2.81
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4