N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyridine-3-sulfonamide

• ChemBase ID: 787252
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: S(=O)(=O)(NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)c1cnccc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NS(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C21H29N3O2S/c1-17(2)13-18-7-9-19(10-8-18)15-24-12-4-5-20(16-24)23-27(25,26)21-6-3-11-22-14-21/h3,6-11,14,17,20,23H,4-5,12-13,15-16H2,1-2H3
• InChIKey: RZHSAIUKKPVXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyridine-3-sulfonamide
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyridine-3-sulfonamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-pyridinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7906728
• LogD (pH = 7.4): 3.2713728
• Log P: 3.4835403
• Molar Refractivity: 109.5904 cm^3
• Polarizability: 43.430412 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: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -4.33
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6