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

• ChemBase ID: 843947
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H29N3O2/c1-29(19-21-8-4-2-5-9-21)26(31)18-25-27(32)28-16-17-30(25)20-22-12-14-24(15-13-22)23-10-6-3-7-11-23/h2-15,25H,16-20H2,1H3,(H,28,32)
• InChIKey: FUFJFLPYGLNIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.3228414
• LogD (pH = 7.4): 3.4924831
• Log P: 3.5768948
• Molar Refractivity: 127.3289 cm^3
• Polarizability: 50.711628 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.294915
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 4.89
• LOG S: -2.88
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1