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

• ChemBase ID: 632474
• Molecular Formular: C21H27F2N5O2
• Molecular Mass: 419.4681864
• Monoisotopic Mass: 419.21328157
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2cc(c(cc2)F)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H27F2N5O2/c1-14(2)28(13-19-24-6-8-26(19)3)20(29)11-18-21(30)25-7-9-27(18)12-15-4-5-16(22)17(23)10-15/h4-6,8,10,14,18H,7,9,11-13H2,1-3H3,(H,25,30)
• InChIKey: LKFYAZMQIJFVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44103834
• LogD (pH = 7.4): 1.1464128
• Log P: 1.1668288
• Molar Refractivity: 108.9714 cm^3
• Polarizability: 41.376446 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.15
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6