N-(3-methanesulfonamidophenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 400374
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCC(CC2)c2ccncc2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-26(24,25)21-17-4-2-3-16(13-17)20-18(23)22-11-7-15(8-12-22)14-5-9-19-10-6-14/h2-6,9-10,13,15,21H,7-8,11-12H2,1H3,(H,20,23)
• InChIKey: XPBYMWKDAFJHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methanesulfonamidophenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-methanesulfonamidophenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• Synonyms: N-{3-[(methylsulfonyl)amino]phenyl}-4-pyridin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.703 cm^3
• Polarizability: 38.843575 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.481799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6362372
• LogD (pH = 7.4): 0.7465301
• Log P: 0.7514187

供应商提供(Chembridge)

• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -1.69