N-[(2,5-dichlorophenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 541679
• Molecular Formular: C17H23Cl2N3O2
• Molecular Mass: 372.28942
• Monoisotopic Mass: 371.11673235
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)Cl)Cl)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1cc(Cl)ccc1Cl)C
• InChI: InChI=1S/C17H23Cl2N3O2/c1-11(2)10-22-6-5-20-17(24)15(22)8-16(23)21-9-12-7-13(18)3-4-14(12)19/h3-4,7,11,15H,5-6,8-10H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: FGIPCWSAMITENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dichlorophenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(2,5-dichlorophenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(2,5-dichlorobenzyl)-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.824592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5383271
• LogD (pH = 7.4): 2.131903
• Log P: 2.4339128
• Molar Refractivity: 96.0372 cm^3
• Polarizability: 37.57761 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: 2.0
• LOG S: -3.62
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6