N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide

• ChemBase ID: 543952
• Molecular Formular: C15H18F2N2O5S
• Molecular Mass: 376.3756264
• Monoisotopic Mass: 376.09044913
• SMILES: C1(Oc2c(O1)ccc(NC(=O)N1CC(CS(=O)(=O)C)CCC1)c2)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H18F2N2O5S/c1-25(21,22)9-10-3-2-6-19(8-10)14(20)18-11-4-5-12-13(7-11)24-15(16,17)23-12/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,20)
• InChIKey: XGFXPPNTWLICGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• Synonyms: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5307523
• LogD (pH = 7.4): 1.5307517
• Log P: 1.5307523
• Molar Refractivity: 83.8601 cm^3
• Polarizability: 33.046597 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.52
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3