2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase ID: 517238
• Molecular Formular: C22H23F4N3O2
• Molecular Mass: 437.4305328
• Monoisotopic Mass: 437.17263987
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc(c1)C(F)(F)F)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23F4N3O2/c1-28(13-15-4-2-6-17(10-15)22(24,25)26)20(30)12-19-21(31)27-8-9-29(19)14-16-5-3-7-18(23)11-16/h2-7,10-11,19H,8-9,12-14H2,1H3,(H,27,31)
• InChIKey: ZEWRRJNDVDFXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• Synonyms: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[3-(trifluoromethyl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.634709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3996587
• LogD (pH = 7.4): 2.9363992
• Log P: 2.9502199
• Molar Refractivity: 108.3828 cm^3
• Polarizability: 40.48737 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -2.8
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6