N-{[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 629569
• Molecular Formular: C19H19N3O2S2
• Molecular Mass: 385.50306
• Monoisotopic Mass: 385.09186886
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H19N3O2S2/c23-18(16-4-2-8-25-16)20-10-13-3-1-7-22(11-13)19(24)14-5-6-15-17(9-14)26-12-21-15/h2,4-6,8-9,12-13H,1,3,7,10-11H2,(H,20,23)
• InChIKey: IAJYOMZSXPYHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-{[1-(1,3-benzothiazol-6-ylcarbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7106283
• LogD (pH = 7.4): 2.710701
• Log P: 2.710702
• Molar Refractivity: 103.1057 cm^3
• Polarizability: 39.892506 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -3.23
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4