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

• ChemBase ID: 716954
• Molecular Formular: C22H25F2N3O2
• Molecular Mass: 401.4496064
• Monoisotopic Mass: 401.1914835
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1ccccc1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H25F2N3O2/c1-26(11-9-16-5-3-2-4-6-16)21(28)14-20-22(29)25-10-12-27(20)15-17-7-8-18(23)19(24)13-17/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,29)
• InChIKey: SLXVEEDNIXJBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3033211
• LogD (pH = 7.4): 2.5005295
• Log P: 2.5037344
• Molar Refractivity: 107.3805 cm^3
• Polarizability: 40.89491 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -2.64
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7