3-(1,3-benzothiazol-2-yl)-N-benzylpiperidine-1-sulfonamide

• ChemBase ID: 419830
• Molecular Formular: C19H21N3O2S2
• Molecular Mass: 387.51894
• Monoisotopic Mass: 387.10751893
• SMILES: S(=O)(=O)(N1CC(c2nc3c(s2)cccc3)CCC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCCC(C1)c1nc2c(s1)cccc2)NCc1ccccc1
• InChI: InChI=1S/C19H21N3O2S2/c23-26(24,20-13-15-7-2-1-3-8-15)22-12-6-9-16(14-22)19-21-17-10-4-5-11-18(17)25-19/h1-5,7-8,10-11,16,20H,6,9,12-14H2
• InChIKey: PDRLGIMJTPSPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-benzylpiperidine-1-sulfonamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-benzylpiperidine-1-sulfonamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-benzylpiperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.821834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0930107
• LogD (pH = 7.4): 3.092951
• Log P: 3.0930977
• Molar Refractivity: 103.2979 cm^3
• Polarizability: 42.36842 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -4.67
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3