2-(3-methoxypropyl)-1-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]piperidine

• ChemBase ID: 521232
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(N1C(CCCOC)CCCC1)c1cc(c2oncc2)ccc1C
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1cc(ccc1C)c1ccno1
• InChI: InChI=1S/C19H26N2O4S/c1-15-8-9-16(18-10-11-20-25-18)14-19(15)26(22,23)21-12-4-3-6-17(21)7-5-13-24-2/h8-11,14,17H,3-7,12-13H2,1-2H3
• InChIKey: IKPUFKGFZHPFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]piperidine
• IUPAC Traditional name: 2-(3-methoxypropyl)-1-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]piperidine
• Synonyms: 1-{[5-(5-isoxazolyl)-2-methylphenyl]sulfonyl}-2-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9122996
• LogD (pH = 7.4): 2.912302
• Log P: 2.912302
• Molar Refractivity: 101.8719 cm^3
• Polarizability: 40.84205 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -4.5
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6