N-(5-methanesulfonamido-2-methylphenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 652519
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc(NS(=O)(=O)C)ccc1C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C19H24N4O3S/c1-14-8-9-16(22-27(2,25)26)12-17(14)21-19(24)23-11-4-3-7-18(23)15-6-5-10-20-13-15/h5-6,8-10,12-13,18,22H,3-4,7,11H2,1-2H3,(H,21,24)
• InChIKey: KKEWZIXLRVVBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methanesulfonamido-2-methylphenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-methanesulfonamido-2-methylphenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: N-{2-methyl-5-[(methylsulfonyl)amino]phenyl}-2-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.025885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5596907
• LogD (pH = 7.4): 1.6263953
• Log P: 1.6282573
• Molar Refractivity: 105.3834 cm^3
• Polarizability: 40.602306 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -2.21
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3