N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase ID: 864317
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: S(=O)(=O)(NCc1c(N2CCCCCCC2)nccc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H27N3O2S/c24-26(25,17-18-10-5-4-6-11-18)22-16-19-12-9-13-21-20(19)23-14-7-2-1-3-8-15-23/h4-6,9-13,22H,1-3,7-8,14-17H2
• InChIKey: BAYJYDYDZDXKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8199217
• LogD (pH = 7.4): 3.4890802
• Log P: 3.5138943
• Molar Refractivity: 106.2418 cm^3
• Polarizability: 41.309208 Å^3
• Polar Surface Area: 62.3 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: 4.03
• LOG S: -4.87
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5