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

• ChemBase ID: 516668
• Molecular Formular: C17H23ClFN3O2
• Molecular Mass: 355.8348232
• Monoisotopic Mass: 355.14628289
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(NC(C)(C)C)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H23ClFN3O2/c1-17(2,3)21-15(23)9-14-16(24)20-6-7-22(14)10-11-4-5-12(18)13(19)8-11/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: DFLOMPSOGJARGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.861688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6737274
• LogD (pH = 7.4): 1.7806714
• Log P: 1.7822264
• Molar Refractivity: 91.5102 cm^3
• Polarizability: 35.414417 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -2.16
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5