2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 649997
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H27N5O2/c30-23(26-18-20-7-9-21(10-8-20)29-14-4-12-27-29)17-22-24(31)25-13-16-28(22)15-11-19-5-2-1-3-6-19/h1-10,12,14,22H,11,13,15-18H2,(H,25,31)(H,26,30)
• InChIKey: QGICVPSUPJBEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6542689
• LogD (pH = 7.4): 1.9579625
• Log P: 2.080473
• Molar Refractivity: 120.4127 cm^3
• Polarizability: 46.710526 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.24
• LOG S: -3.47
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8