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

• ChemBase ID: 785991
• Molecular Formular: C16H20F2N4O3
• Molecular Mass: 354.3518064
• Monoisotopic Mass: 354.15034696
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1cc(c(cc1)F)F
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N4O3/c1-19-15(24)8-21-14(23)7-13-16(25)20-4-5-22(13)9-10-2-3-11(17)12(18)6-10/h2-3,6,13H,4-5,7-9H2,1H3,(H,19,24)(H,20,25)(H,21,23)
• InChIKey: VQBPROLCBCTITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.580125
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0230947
• LogD (pH = 7.4): -0.8412868
• Log P: -0.8383592
• Molar Refractivity: 85.9197 cm^3
• Polarizability: 32.691696 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: -1.16
• LOG S: -2.1
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6