1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine

• ChemBase ID: 676284
• Molecular Formular: C17H18N4S2
• Molecular Mass: 342.48162
• Monoisotopic Mass: 342.0972886
• SMILES: c1(N2CCN(Cc3sc(nc3)c3ccccc3)CC2)nccs1
• Canonical SMILES: c1ccc(cc1)c1ncc(s1)CN1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H18N4S2/c1-2-4-14(5-3-1)16-19-12-15(23-16)13-20-7-9-21(10-8-20)17-18-6-11-22-17/h1-6,11-12H,7-10,13H2
• InChIKey: VBFSPQCOBASNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine
• Synonyms: 1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3203948
• LogD (pH = 7.4): 3.671688
• Log P: 3.8119276
• Molar Refractivity: 105.9251 cm^3
• Polarizability: 36.881016 Å^3
• Polar Surface Area: 32.26 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: 2.75
• LOG S: -3.04
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4