2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 707681
• Molecular Formular: C15H16F5N3O2
• Molecular Mass: 365.298456
• Monoisotopic Mass: 365.11626787
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCC(F)(F)F
• InChI: InChI=1S/C15H16F5N3O2/c16-10-2-1-9(5-11(10)17)7-23-4-3-21-14(25)12(23)6-13(24)22-8-15(18,19)20/h1-2,5,12H,3-4,6-8H2,(H,21,25)(H,22,24)
• InChIKey: ZXDLUPDRWQZCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2,2,2-trifluoroethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.740421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0462666
• LogD (pH = 7.4): 1.2018003
• Log P: 1.2220203
• Molar Refractivity: 78.5663 cm^3
• Polarizability: 29.160107 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -2.26
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5