2,3-dimethoxy-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 576710
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: N1(C(=O)c2nsnc2)CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C18H22N4O4S/c1-25-15-7-3-6-13(16(15)26-2)17(23)19-9-12-5-4-8-22(11-12)18(24)14-10-20-27-21-14/h3,6-7,10,12H,4-5,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: XTTJCPAHSVICAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2,3-dimethoxy-N-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1105539
• LogD (pH = 7.4): 1.1105539
• Log P: 1.110554
• Molar Refractivity: 102.4757 cm^3
• Polarizability: 38.028206 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -3.79
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 4