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

• ChemBase ID: 333615
• Molecular Formular: C15H19F2N3O2
• Molecular Mass: 311.3270664
• Monoisotopic Mass: 311.1445333
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H19F2N3O2/c1-19(2)14(21)8-13-15(22)18-5-6-20(13)9-10-3-4-11(16)12(17)7-10/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: PPFWTNHAIRFDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.723475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27417183
• LogD (pH = 7.4): 0.48706362
• Log P: 0.4906001
• Molar Refractivity: 78.0129 cm^3
• Polarizability: 29.556711 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.74
• LOG S: -2.15
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4