2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclobutylacetamide

• ChemBase ID: 594390
• Molecular Formular: C17H21ClFN3O2
• Molecular Mass: 353.8189432
• Monoisotopic Mass: 353.13063283
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCC1
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-5-2-6-14(19)12(13)10-22-8-7-20-17(24)15(22)9-16(23)21-11-3-1-4-11/h2,5-6,11,15H,1,3-4,7-10H2,(H,20,24)(H,21,23)
• InChIKey: ORVIUXOHGVFWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclobutylacetamide
• IUPAC Traditional name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclobutylacetamide
• Synonyms: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclobutylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5562054
• LogD (pH = 7.4): 1.6372564
• Log P: 1.6384
• Molar Refractivity: 89.5168 cm^3
• Polarizability: 34.683445 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: 2.67
• LOG S: -1.39
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5