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

• ChemBase ID: 865825
• Molecular Formular: C19H25ClFN3O3
• Molecular Mass: 397.8715032
• Monoisotopic Mass: 397.15684758
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H25ClFN3O3/c1-23(14-4-8-27-9-5-14)18(25)11-17-19(26)22-6-7-24(17)12-13-2-3-15(20)16(21)10-13/h2-3,10,14,17H,4-9,11-12H2,1H3,(H,22,26)
• InChIKey: FXQPZSQWMFSPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.879389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77637225
• LogD (pH = 7.4): 0.9111028
• Log P: 0.913129
• Molar Refractivity: 101.0768 cm^3
• Polarizability: 39.09435 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -1.35
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5