N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}methanesulfonamide

• ChemBase ID: 400685
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(NCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C1CCC(CN1CCNS(=O)(=O)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H24N2O5S/c1-17(10-13-3-4-14-15(9-13)24-12-23-14)6-5-16(20)19(11-17)8-7-18-25(2,21)22/h3-4,9,18H,5-8,10-12H2,1-2H3
• InChIKey: YYJANJLBTMNTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}methanesulfonamide
• Synonyms: N-{2-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55011606
• LogD (pH = 7.4): 0.55006903
• Log P: 0.55011684
• Molar Refractivity: 92.0828 cm^3
• Polarizability: 37.069008 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.305934

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.66
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5