2-(3-methoxypropyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidine

• ChemBase ID: 834611
• Molecular Formular: C13H22N2O4S
• Molecular Mass: 302.38978
• Monoisotopic Mass: 302.13002819
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C13H22N2O4S/c1-11-13(10-14-19-11)20(16,17)15-8-4-3-6-12(15)7-5-9-18-2/h10,12H,3-9H2,1-2H3
• InChIKey: NYFCPQYPBIQIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidine
• IUPAC Traditional name: 2-(3-methoxypropyl)-1-(5-methyl-1,2-oxazol-4-ylsulfonyl)piperidine
• Synonyms: 2-(3-methoxypropyl)-1-[(5-methyl-4-isoxazolyl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0312154
• LogD (pH = 7.4): 1.0312155
• Log P: 1.0312155
• Molar Refractivity: 76.9667 cm^3
• Polarizability: 29.988916 Å^3
• Polar Surface Area: 72.64 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: 1.08
• LOG S: -2.33
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5