4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-phenylpiperazin-2-one

• ChemBase ID: 844953
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(C#CCO)cc1)c1ccccc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c23-14-4-5-17-8-10-18(11-9-17)15-21-12-13-22(20(24)16-21)19-6-2-1-3-7-19/h1-3,6-11,23H,12-16H2
• InChIKey: MCENKQQTVLQOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-1-phenylpiperazin-2-one
• Synonyms: 4-[4-(3-hydroxy-1-propyn-1-yl)benzyl]-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6236018
• LogD (pH = 7.4): 2.2098334
• Log P: 2.225963
• Molar Refractivity: 92.5573 cm^3
• Polarizability: 36.16289 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -3.87
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5