3-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole

• ChemBase ID: 514928
• Molecular Formular: C17H17ClN4S
• Molecular Mass: 344.86168
• Monoisotopic Mass: 344.08624524
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: Clc1cnccc1CN1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C17H17ClN4S/c18-15-11-19-6-5-13(15)12-21-7-9-22(10-8-21)17-14-3-1-2-4-16(14)23-20-17/h1-6,11H,7-10,12H2
• InChIKey: CWBPLNXGKLXKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole
• IUPAC Traditional name: 3-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole
• Synonyms: 3-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}-1,2-benzisothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7827647
• LogD (pH = 7.4): 3.6609385
• Log P: 3.6989086
• Molar Refractivity: 96.286 cm^3
• Polarizability: 37.329796 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -3.23
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3