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

• ChemBase ID: 749158
• Molecular Formular: C17H23F2N3O2
• Molecular Mass: 339.3802264
• Monoisotopic Mass: 339.17583343
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H23F2N3O2/c1-3-7-21(2)16(23)10-15-17(24)20-6-8-22(15)11-12-4-5-13(18)14(19)9-12/h4-5,9,15H,3,6-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: CYLNDTJIOBWPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1695166
• LogD (pH = 7.4): 1.3667245
• Log P: 1.3699305
• Molar Refractivity: 87.2855 cm^3
• Polarizability: 33.205124 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Acid pKa: 12.886885
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.32
• LOG S: -3.26
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6