3-(4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-1-yl)propanamide

• ChemBase ID: 340180
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: C(#Cc1ccccc1)c1c(CN2CCN(CCC(=O)N)CC2)cccc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C22H25N3O/c23-22(26)12-13-24-14-16-25(17-15-24)18-21-9-5-4-8-20(21)11-10-19-6-2-1-3-7-19/h1-9H,12-18H2,(H2,23,26)
• InChIKey: WHZKVMQDLVGBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-1-yl)propanamide
• IUPAC Traditional name: 3-(4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-1-yl)propanamide
• Synonyms: 3-{4-[2-(phenylethynyl)benzyl]piperazin-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.3449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.013180134
• LogD (pH = 7.4): 1.7508966
• Log P: 2.790885
• Molar Refractivity: 101.0936 cm^3
• Polarizability: 40.78362 Å^3
• Polar Surface Area: 49.57 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: 1.87
• LOG S: -3.33
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 7