1-phenyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}methanesulfonamide

• ChemBase ID: 460129
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: S(=O)(=O)(NCC1CN(Cc2cnccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H25N3O2S/c23-25(24,16-17-6-2-1-3-7-17)21-13-19-9-5-11-22(15-19)14-18-8-4-10-20-12-18/h1-4,6-8,10,12,19,21H,5,9,11,13-16H2
• InChIKey: ZVTXSERQMBWTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}methanesulfonamide
• IUPAC Traditional name: 1-phenyl-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}methanesulfonamide
• Synonyms: 1-phenyl-N-{[1-(3-pyridinylmethyl)-3-piperidinyl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.614918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53192896
• LogD (pH = 7.4): 1.1579704
• Log P: 1.6008532
• Molar Refractivity: 100.326 cm^3
• Polarizability: 39.85549 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.96
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6