4-[(3,4-difluorophenyl)methyl]-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 416012
• Molecular Formular: C17H19F2N3O2
• Molecular Mass: 335.3484664
• Monoisotopic Mass: 335.1445333
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N1CC=CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CC=CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H19F2N3O2/c18-13-4-3-12(9-14(13)19)11-22-8-5-20-17(24)15(22)10-16(23)21-6-1-2-7-21/h1-4,9,15H,5-8,10-11H2,(H,20,24)
• InChIKey: IJWYNLHUMYNVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-difluorophenyl)methyl]-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(3,4-difluorophenyl)methyl]-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(3,4-difluorobenzyl)-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.761288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63968927
• LogD (pH = 7.4): 0.8429572
• Log P: 0.8462908
• Molar Refractivity: 86.3625 cm^3
• Polarizability: 32.246 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.01
• LOG S: -2.95
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4