N-(2,4-dichloro-3-methylphenyl)-3-oxo-2-(propan-2-yl)piperazine-1-carboxamide

• ChemBase ID: 361721
• Molecular Formular: C15H19Cl2N3O2
• Molecular Mass: 344.23626
• Monoisotopic Mass: 343.08543222
• SMILES: C(=O)(N1C(C(=O)NCC1)C(C)C)Nc1c(c(c(cc1)Cl)C)Cl
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)Nc1ccc(c(c1Cl)C)Cl)C
• InChI: InChI=1S/C15H19Cl2N3O2/c1-8(2)13-14(21)18-6-7-20(13)15(22)19-11-5-4-10(16)9(3)12(11)17/h4-5,8,13H,6-7H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: NLLCFZVKWLWADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichloro-3-methylphenyl)-3-oxo-2-(propan-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dichloro-3-methylphenyl)-2-isopropyl-3-oxopiperazine-1-carboxamide
• Synonyms: N-(2,4-dichloro-3-methylphenyl)-2-isopropyl-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.917422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2257247
• LogD (pH = 7.4): 3.2257123
• Log P: 3.2257247
• Molar Refractivity: 88.3659 cm^3
• Polarizability: 33.47309 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.04
• LOG S: -3.45
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2