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

• ChemBase ID: 432601
• Molecular Formular: C15H19F2N3O2
• Molecular Mass: 311.3270664
• Monoisotopic Mass: 311.1445333
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(c(F)ccc1)F
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C15H19F2N3O2/c1-2-18-13(21)8-12-15(22)19-6-7-20(12)9-10-4-3-5-11(16)14(10)17/h3-5,12H,2,6-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QBMUEGRQLMKVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.711606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5003271
• LogD (pH = 7.4): 0.6219286
• Log P: 0.62373203
• Molar Refractivity: 77.8648 cm^3
• Polarizability: 29.556572 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.14
• LOG S: -2.66
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5