N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide

• ChemBase ID: 418886
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S(=O)(=O)(NCCC1CN(Cc2cc3c(non3)cc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)NCCC1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H22N4O3S/c1-23(20,21)16-7-6-12-3-2-8-19(10-12)11-13-4-5-14-15(9-13)18-22-17-14/h4-5,9,12,16H,2-3,6-8,10-11H2,1H3
• InChIKey: GHSZSLUKXKXTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide
• Synonyms: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9971218
• LogD (pH = 7.4): -0.22408277
• Log P: 0.6948979
• Molar Refractivity: 88.5231 cm^3
• Polarizability: 35.662193 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -1.67
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5