2-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide

• ChemBase ID: 673346
• Molecular Formular: C16H21FN4O3
• Molecular Mass: 336.3613432
• Monoisotopic Mass: 336.15976877
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1c(F)cccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C16H21FN4O3/c1-18-15(23)9-20-14(22)8-13-16(24)19-6-7-21(13)10-11-4-2-3-5-12(11)17/h2-5,13H,6-10H2,1H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: QPOIVIWQMHYNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide
• IUPAC Traditional name: 2-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide
• Synonyms: N~2~-{[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-N~1~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27264
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4049658
• LogD (pH = 7.4): -0.99002975
• Log P: -0.9810611
• Molar Refractivity: 85.7033 cm^3
• Polarizability: 32.91975 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.13
• LOG S: -2.0
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6