N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 466968
• Molecular Formular: C18H20N4OS2
• Molecular Mass: 372.5076
• Monoisotopic Mass: 372.10785328
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H20N4OS2/c23-18(17-4-2-8-24-17)19-10-14-3-1-7-22(12-14)11-13-5-6-15-16(9-13)21-25-20-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,19,23)
• InChIKey: BYHHKKJRQQNSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0451903
• LogD (pH = 7.4): 2.783916
• Log P: 3.3575094
• Molar Refractivity: 102.1883 cm^3
• Polarizability: 39.574295 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.12
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5