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

• ChemBase ID: 686916
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c12c(nsn1)ccc(c2)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H20N4O2S/c1-25-16-5-3-15(4-6-16)19(24)23-10-8-22(9-11-23)13-14-2-7-17-18(12-14)21-26-20-17/h2-7,12H,8-11,13H2,1H3
• InChIKey: HGBRLFKLJATPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.278304
• LogD (pH = 7.4): 2.815044
• Log P: 2.8287888
• Molar Refractivity: 102.5381 cm^3
• Polarizability: 39.73571 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.18
• LOG S: -3.75
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4