5-benzyl-4-[2-(methylamino)acetyl]-1-(3-phenylphenyl)piperazin-2-one

• ChemBase ID: 582139
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)C(=O)CNC)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CNCC(=O)N1CC(=O)N(CC1Cc1ccccc1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C26H27N3O2/c1-27-17-25(30)29-19-26(31)28(18-24(29)15-20-9-4-2-5-10-20)23-14-8-13-22(16-23)21-11-6-3-7-12-21/h2-14,16,24,27H,15,17-19H2,1H3
• InChIKey: UEVNEFCSIRXTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-[2-(methylamino)acetyl]-1-(3-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 5-benzyl-4-[2-(methylamino)acetyl]-1-(3-phenylphenyl)piperazin-2-one
• Synonyms: 5-benzyl-1-(3-biphenylyl)-4-(N-methylglycyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polarizability: 48.858135 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.287376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43826652
• LogD (pH = 7.4): 2.1081018
• Log P: 3.2504675
• Molar Refractivity: 122.0764 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.06
• LOG S: -5.68