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

• ChemBase ID: 829953
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: S(=O)(=O)(N1C(CCCOC)CCCC1)c1cnccc1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C14H22N2O3S/c1-19-11-5-7-13-6-2-3-10-16(13)20(17,18)14-8-4-9-15-12-14/h4,8-9,12-13H,2-3,5-7,10-11H2,1H3
• InChIKey: UGRDCYYOXHTDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2494215
• LogD (pH = 7.4): 1.2494363
• Log P: 1.2494364
• Molar Refractivity: 78.2181 cm^3
• Polarizability: 31.26403 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: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -2.79
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5