N-[(2,4-difluorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 502702
• Molecular Formular: C22H25F2N3O4
• Molecular Mass: 433.4484064
• Monoisotopic Mass: 433.18131274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)F)F)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCc2ccc(cc2F)F)cc(c1)OC
• InChI: InChI=1S/C22H25F2N3O4/c1-30-17-7-14(8-18(10-17)31-2)13-27-6-5-25-22(29)20(27)11-21(28)26-12-15-3-4-16(23)9-19(15)24/h3-4,7-10,20H,5-6,11-13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: JAUKLFRRYJGNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(2,4-difluorobenzyl)-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.832505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.207706
• LogD (pH = 7.4): 1.6655384
• Log P: 1.6760546
• Molar Refractivity: 110.6552 cm^3
• Polarizability: 42.324574 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.11
• LOG S: -2.25
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6