3-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}sulfonyl)pyridine

• ChemBase ID: 586618
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: S(=O)(=O)(N1CC(CCc2c(C)cccc2)CCC1)c1cnccc1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C19H24N2O2S/c1-16-6-2-3-8-18(16)11-10-17-7-5-13-21(15-17)24(22,23)19-9-4-12-20-14-19/h2-4,6,8-9,12,14,17H,5,7,10-11,13,15H2,1H3
• InChIKey: FLQOVPNBKLHANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}sulfonyl)pyridine
• IUPAC Traditional name: 3-{3-[2-(2-methylphenyl)ethyl]piperidin-1-ylsulfonyl}pyridine
• Synonyms: 3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}sulfonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.560643
• LogD (pH = 7.4): 3.5606577
• Log P: 3.560658
• Molar Refractivity: 96.8042 cm^3
• Polarizability: 38.146347 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.1
• LOG S: -3.84
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4