1-(4-methoxyphenyl)-3-methyl-4-(3,3,3-trifluoropropanesulfonyl)piperazin-2-one

• ChemBase ID: 435492
• Molecular Formular: C15H19F3N2O4S
• Molecular Mass: 380.3825696
• Monoisotopic Mass: 380.10176276
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)c1ccc(cc1)OC)C)CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)S(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O4S/c1-11-14(21)19(12-3-5-13(24-2)6-4-12)8-9-20(11)25(22,23)10-7-15(16,17)18/h3-6,11H,7-10H2,1-2H3
• InChIKey: QBUZPLYDQGWMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936898
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2525877
• LogD (pH = 7.4): 1.2525876
• Log P: 1.2525877
• Molar Refractivity: 84.3519 cm^3
• Polarizability: 32.85111 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.71
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5