3-{[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase ID: 560471
• Molecular Formular: C21H20N4S
• Molecular Mass: 360.4753
• Monoisotopic Mass: 360.14086766
• SMILES: c1(nc(cs1)c1ccccc1)N1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4S/c22-14-17-5-4-6-18(13-17)15-24-9-11-25(12-10-24)21-23-20(16-26-21)19-7-2-1-3-8-19/h1-8,13,16H,9-12,15H2
• InChIKey: KQSHKLSDAHUCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl}benzonitrile
• Synonyms: 3-{[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.346389
• LogD (pH = 7.4): 4.7306614
• Log P: 4.885097
• Molar Refractivity: 106.3168 cm^3
• Polarizability: 41.638966 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -4.32
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 4