1-phenyl-N-{[1-(propane-1-sulfonyl)piperidin-3-yl]methyl}methanesulfonamide

• ChemBase ID: 491561
• Molecular Formular: C16H26N2O4S2
• Molecular Mass: 374.51864
• Monoisotopic Mass: 374.13339932
• SMILES: S(=O)(=O)(N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C16H26N2O4S2/c1-2-11-24(21,22)18-10-6-9-16(13-18)12-17-23(19,20)14-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3
• InChIKey: BNAXAVUQVQUMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-{[1-(propane-1-sulfonyl)piperidin-3-yl]methyl}methanesulfonamide
• IUPAC Traditional name: 1-phenyl-N-{[1-(propane-1-sulfonyl)piperidin-3-yl]methyl}methanesulfonamide
• Synonyms: 1-phenyl-N-{[1-(propylsulfonyl)piperidin-3-yl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.602848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8475022
• LogD (pH = 7.4): 0.8472641
• Log P: 0.8475052
• Molar Refractivity: 95.1389 cm^3
• Polarizability: 38.672394 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.83
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6