N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}ethane-1-sulfonamide

• ChemBase ID: 444291
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: S(=O)(=O)(NCc1c(N2CC(O)CCC2)nccc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C13H21N3O3S/c1-2-20(18,19)15-9-11-5-3-7-14-13(11)16-8-4-6-12(17)10-16/h3,5,7,12,15,17H,2,4,6,8-10H2,1H3
• InChIKey: IVWHHCNGZFLWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}ethanesulfonamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.906981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4936302
• LogD (pH = 7.4): 0.15931009
• Log P: 0.18218833
• Molar Refractivity: 78.5373 cm^3
• Polarizability: 30.545158 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -2.95
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3