3-(1H-1,3-benzodiazol-2-ylmethyl)-N-benzylpiperidine-1-sulfonamide

• ChemBase ID: 754293
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: S(=O)(=O)(N1CC(Cc2nc3c([nH]2)cccc3)CCC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)NCc1ccccc1
• InChI: InChI=1S/C20H24N4O2S/c25-27(26,21-14-16-7-2-1-3-8-16)24-12-6-9-17(15-24)13-20-22-18-10-4-5-11-19(18)23-20/h1-5,7-8,10-11,17,21H,6,9,12-15H2,(H,22,23)
• InChIKey: SRSGAJMWBJWTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-benzylpiperidine-1-sulfonamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-benzylpiperidine-1-sulfonamide
• Synonyms: 3-(1H-benzimidazol-2-ylmethyl)-N-benzylpiperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.82853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1146662
• LogD (pH = 7.4): 2.3456151
• Log P: 2.3497777
• Molar Refractivity: 105.7898 cm^3
• Polarizability: 43.23718 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -4.08
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4