2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase ID: 775369
• Molecular Formular: C21H27ClFN5O2
• Molecular Mass: 435.9227832
• Monoisotopic Mass: 435.18373103
• SMILES: C(C(=O)N(Cc1cn(nc1)C)C(C)C)C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1cnn(c1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C21H27ClFN5O2/c1-14(2)28(13-16-10-25-26(3)11-16)20(29)9-19-21(30)24-6-7-27(19)12-15-4-5-17(22)18(23)8-15/h4-5,8,10-11,14,19H,6-7,9,12-13H2,1-3H3,(H,24,30)
• InChIKey: XRQZEOICAFKSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• Synonyms: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -2.83
• Polar Surface Area: 70.47 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.745866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7547098
• LogD (pH = 7.4): 1.8758653
• Log P: 1.877659
• Molar Refractivity: 125.2847 cm^3
• Polarizability: 43.581356 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7