N-phenyl-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}benzamide

• ChemBase ID: 366822
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: C(=O)(Nc1ccccc1)c1cc(CN2CCN(c3nccnc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCN(CC1)c1cnccn1)Nc1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-22(25-20-7-2-1-3-8-20)19-6-4-5-18(15-19)17-26-11-13-27(14-12-26)21-16-23-9-10-24-21/h1-10,15-16H,11-14,17H2,(H,25,28)
• InChIKey: AGAFVNBEDBEWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-phenyl-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}benzamide
• Synonyms: N-phenyl-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6694441
• LogD (pH = 7.4): 2.8231006
• Log P: 2.90388
• Molar Refractivity: 112.6825 cm^3
• Polarizability: 41.883705 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.73
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5