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

• ChemBase ID: 386370
• Molecular Formular: C17H23ClFN3O2
• Molecular Mass: 355.8348232
• Monoisotopic Mass: 355.14628289
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C17H23ClFN3O2/c1-11(2)9-21-16(23)8-15-17(24)20-5-6-22(15)10-12-3-4-13(18)14(19)7-12/h3-4,7,11,15H,5-6,8-10H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: NWVKPKMJMWXMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.86855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8498528
• LogD (pH = 7.4): 1.9707814
• Log P: 1.97257
• Molar Refractivity: 91.4488 cm^3
• Polarizability: 35.414417 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -3.06
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6