2-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]acetamide

• ChemBase ID: 518049
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)CN(C(C1)CCCC)CC(=O)N)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1CC(=O)N)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-3-11-20-14-25(22(27)16-24(20)15-21(23)26)19-12-7-10-18(13-19)17-8-5-4-6-9-17/h4-10,12-13,20H,2-3,11,14-16H2,1H3,(H2,23,26)
• InChIKey: WHDXVDLNTGBQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: 2-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]acetamide
• Synonyms: 2-[4-(3-biphenylyl)-2-butyl-5-oxo-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.19164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.746096
• LogD (pH = 7.4): 2.9384005
• Log P: 2.9414966
• Molar Refractivity: 106.6847 cm^3
• Polarizability: 42.92089 Å^3
• Polar Surface Area: 66.64 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: 4.05
• LOG S: -5.32
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7