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

• ChemBase ID: 597984
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-3-24(2)21(26)15-20-22(27)23-13-14-25(20)16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20H,3,13-16H2,1-2H3,(H,23,27)
• InChIKey: CIXNIIKFMTVFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.53
• LOG S: -3.17
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.9713773
• LogD (pH = 7.4): 2.1278188
• Log P: 2.2092295
• Molar Refractivity: 107.4649 cm^3
• Polarizability: 42.930016 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.36973
• H Acceptors: 3
• H Donor: 1