N-{2-[2-benzyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}acetamide

• ChemBase ID: 395323
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CCNC(=O)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: CC(=O)NCCN1CC(=O)N(CC1Cc1ccccc1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C27H29N3O2/c1-21(31)28-16-17-29-20-27(32)30(19-24(29)18-22-10-4-2-5-11-22)26-15-9-8-14-25(26)23-12-6-3-7-13-23/h2-15,24H,16-20H2,1H3,(H,28,31)
• InChIKey: CDWBXUFFJAIQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-benzyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[2-benzyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}acetamide
• Synonyms: N-{2-[2-benzyl-4-(2-biphenylyl)-5-oxo-1-piperazinyl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.834219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9003594
• LogD (pH = 7.4): 3.5191247
• Log P: 3.5369854
• Molar Refractivity: 127.0645 cm^3
• Polarizability: 50.707165 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.96
• LOG S: -5.7
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7