N-{2-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide

• ChemBase ID: 618354
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: S(=O)(=O)(NCCC1CN(Cc2nc3c([nH]2)cccc3)CCC1)C
• Canonical SMILES: CS(=O)(=O)NCCC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H24N4O2S/c1-23(21,22)17-9-8-13-5-4-10-20(11-13)12-16-18-14-6-2-3-7-15(14)19-16/h2-3,6-7,13,17H,4-5,8-12H2,1H3,(H,18,19)
• InChIKey: IXYQLOZVSLEILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide
• Synonyms: N-{2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.326114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9539001
• LogD (pH = 7.4): 0.5074005
• Log P: 0.70429987
• Molar Refractivity: 90.6838 cm^3
• Polarizability: 37.320488 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -2.07
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5