2-[4-(1H-imidazol-4-ylmethyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 408521
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: c1[nH]cc(n1)CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H17N5S/c1-2-4-14-13(3-1)18-15(21-14)20-7-5-19(6-8-20)10-12-9-16-11-17-12/h1-4,9,11H,5-8,10H2,(H,16,17)
• InChIKey: VQWSPBHHDRHFLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-4-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(1H-imidazol-4-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-[4-(1H-imidazol-4-ylmethyl)-1-piperazinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4317749
• LogD (pH = 7.4): 2.3866963
• Log P: 2.4403603
• Molar Refractivity: 84.1259 cm^3
• Polarizability: 33.160423 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.0
• LOG S: -1.22
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3