N-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 596995
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H21N3O2S/c1-11-4-3-5-13(14-11)10-16-8-6-12(7-9-16)15-19(2,17)18/h3-5,12,15H,6-10H2,1-2H3
• InChIKey: WBJAGSRXWSGUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7363001
• LogD (pH = 7.4): -0.6352318
• Log P: -0.5651246
• Molar Refractivity: 74.9397 cm^3
• Polarizability: 30.199594 Å^3
• Polar Surface Area: 62.3 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: 0.04
• LOG S: -0.3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3