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

• ChemBase ID: 500279
• Molecular Formular: C15H19F3N2O2
• Molecular Mass: 316.3187696
• Monoisotopic Mass: 316.13986252
• SMILES: N1(C(=O)CN(CCC(F)(F)F)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-22-13-4-2-3-12(9-13)10-20-8-7-19(11-14(20)21)6-5-15(16,17)18/h2-4,9H,5-8,10-11H2,1H3
• InChIKey: REOLGCMCRCXMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3778021
• LogD (pH = 7.4): 1.7392703
• Log P: 1.7465234
• Molar Refractivity: 76.697 cm^3
• Polarizability: 28.87056 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -3.3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5