2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide

• ChemBase ID: 587238
• Molecular Formular: C22H22F3N5O2
• Molecular Mass: 445.4375896
• Monoisotopic Mass: 445.17255963
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CC1N(Cc2c(c(F)ccc2)F)CCNC1=O)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)C
• InChI: InChI=1S/C22H22F3N5O2/c1-29(12-19-27-16-6-5-14(23)9-17(16)28-19)20(31)10-18-22(32)26-7-8-30(18)11-13-3-2-4-15(24)21(13)25/h2-6,9,18H,7-8,10-12H2,1H3,(H,26,32)(H,27,28)
• InChIKey: MJMYVMVVFIZSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylacetamide
• Synonyms: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.059827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4246199
• LogD (pH = 7.4): 1.7127029
• Log P: 1.7171998
• Molar Refractivity: 111.0794 cm^3
• Polarizability: 43.0962 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -1.88
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6