N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 546937
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(N1CC(CNC(=O)CCc2ccncc2)CCC1)C
• Canonical SMILES: O=C(CCc1ccncc1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-22(20,21)18-10-2-3-14(12-18)11-17-15(19)5-4-13-6-8-16-9-7-13/h6-9,14H,2-5,10-12H2,1H3,(H,17,19)
• InChIKey: XQBSRUIXBZPLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6110452
• LogD (pH = 7.4): -0.49622044
• Log P: -0.49447945
• Molar Refractivity: 84.5711 cm^3
• Polarizability: 33.66817 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -1.51
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5