4-[(3,4-difluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 818786
• Molecular Formular: C17H21F2N3O3
• Molecular Mass: 353.3637464
• Monoisotopic Mass: 353.15509799
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N3O3/c18-13-2-1-12(9-14(13)19)11-22-4-3-20-17(24)15(22)10-16(23)21-5-7-25-8-6-21/h1-2,9,15H,3-8,10-11H2,(H,20,24)
• InChIKey: HYYLWJVEKUIXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-difluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(3,4-difluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(3,4-difluorobenzyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.741207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08500382
• LogD (pH = 7.4): 0.26915106
• Log P: 0.27209967
• Molar Refractivity: 87.0874 cm^3
• Polarizability: 33.244053 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -0.64
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4