1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 453824
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCCn2nnnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCCn1cnnn1
• InChI: InChI=1S/C16H19N7OS/c24-15(6-3-7-23-12-17-19-20-23)21-8-10-22(11-9-21)16-18-13-4-1-2-5-14(13)25-16/h1-2,4-5,12H,3,6-11H2
• InChIKey: PAUFOXGHNBNPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: 2-{4-[4-(1H-tetrazol-1-yl)butanoyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5590413
• LogD (pH = 7.4): 1.5594885
• Log P: 1.5594943
• Molar Refractivity: 107.7818 cm^3
• Polarizability: 36.649788 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.97
• LOG S: -2.63
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5