N-(3-benzylphenyl)-3-oxo-2-(propan-2-yl)piperazine-1-carboxamide

• ChemBase ID: 591635
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N1C(C(=O)NCC1)C(C)C)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)Nc1cccc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-15(2)19-20(25)22-11-12-24(19)21(26)23-18-10-6-9-17(14-18)13-16-7-4-3-5-8-16/h3-10,14-15,19H,11-13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: NEPBJNSEARGLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.596008
• LogD (pH = 7.4): 3.5960076
• Log P: 3.596008
• Molar Refractivity: 103.4523 cm^3
• Polarizability: 39.22905 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.15
• LOG S: -3.6
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4