N-cyclohexyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 382315
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(NC1CCCCC1)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c29-24(27-22-9-5-2-6-10-22)17-23-25(30)26-15-16-28(23)18-19-11-13-21(14-12-19)20-7-3-1-4-8-20/h1,3-4,7-8,11-14,22-23H,2,5-6,9-10,15-18H2,(H,26,30)(H,27,29)
• InChIKey: NLBBSQAKGLJCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclohexyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-cyclohexylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.290767
• LogD (pH = 7.4): 3.3632789
• Log P: 3.4280162
• Molar Refractivity: 118.8338 cm^3
• Polarizability: 47.729824 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: 4.82
• LOG S: -3.54
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6