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

• ChemBase ID: 464099
• Molecular Formular: C17H21F2N3O2
• Molecular Mass: 337.3643464
• Monoisotopic Mass: 337.16018337
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(NC1CCC1)CC1N(CCNC1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O2/c18-13-6-1-3-11(16(13)19)10-22-8-7-20-17(24)14(22)9-15(23)21-12-4-2-5-12/h1,3,6,12,14H,2,4-5,7-10H2,(H,20,24)(H,21,23)
• InChIKey: CLNOBAPJFHDGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.779135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0635643
• LogD (pH = 7.4): 1.1754196
• Log P: 1.1770573
• Molar Refractivity: 84.9284 cm^3
• Polarizability: 32.495903 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: 0.26
• LOG S: -3.19
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5