N-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 746368
• Molecular Formular: C12H20N2O3S
• Molecular Mass: 272.3638
• Monoisotopic Mass: 272.11946351
• SMILES: S(=O)(=O)(NC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C12H20N2O3S/c1-10-3-4-12(17-10)9-14-7-5-11(6-8-14)13-18(2,15)16/h3-4,11,13H,5-9H2,1-2H3
• InChIKey: GGZNJYUIXSKYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.532026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.258994
• LogD (pH = 7.4): -0.6358988
• Log P: -0.30048624
• Molar Refractivity: 70.5679 cm^3
• Polarizability: 27.991257 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -0.77
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3