2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

• ChemBase ID: 825657
• Molecular Formular: C21H27F2N5O2
• Molecular Mass: 419.4681864
• Monoisotopic Mass: 419.21328157
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27F2N5O2/c1-13-16(14(2)26-25-13)6-8-27(3)20(29)11-19-21(30)24-7-9-28(19)12-15-4-5-17(22)18(23)10-15/h4-5,10,19H,6-9,11-12H2,1-3H3,(H,24,30)(H,25,26)
• InChIKey: LROBVXXWCSIMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• Synonyms: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9350395
• LogD (pH = 7.4): 1.135594
• Log P: 1.13885
• Molar Refractivity: 110.8091 cm^3
• Polarizability: 41.296474 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -2.48
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7