5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 588333
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: c12c(nsn1)ccc(c2)CN1CCN(c2cnccc2)CC1
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H17N5S/c1-2-14(11-17-5-1)21-8-6-20(7-9-21)12-13-3-4-15-16(10-13)19-22-18-15/h1-5,10-11H,6-9,12H2
• InChIKey: CHTNAFJOVQPUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[4-(3-pyridinyl)-1-piperazinyl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0454007
• LogD (pH = 7.4): 2.4633381
• Log P: 2.578839
• Molar Refractivity: 89.4748 cm^3
• Polarizability: 34.6313 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -2.17
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3