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

• ChemBase ID: 483016
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: S(=O)(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C19H24N2O3S/c1-24-18-7-2-5-16(13-18)9-10-17-6-4-12-21(15-17)25(22,23)19-8-3-11-20-14-19/h2-3,5,7-8,11,13-14,17H,4,6,9-10,12,15H2,1H3
• InChIKey: ZSTDBPTUCZILPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8895504
• LogD (pH = 7.4): 2.889565
• Log P: 2.8895652
• Molar Refractivity: 98.2262 cm^3
• Polarizability: 38.903217 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.57
• LOG S: -3.33
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4