1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(methanesulfonylmethyl)piperidine

• ChemBase ID: 680169
• Molecular Formular: C13H22N2O3S
• Molecular Mass: 286.39038
• Monoisotopic Mass: 286.13511357
• SMILES: c1(c(onc1C)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)CS(=O)(=O)C)C
• InChI: InChI=1S/C13H22N2O3S/c1-10-13(11(2)18-14-10)8-15-6-4-5-12(7-15)9-19(3,16)17/h12H,4-9H2,1-3H3
• InChIKey: QTUYMEXZUFEEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• IUPAC Traditional name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• Synonyms: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4309096
• LogD (pH = 7.4): -0.2800362
• Log P: -0.19986892
• Molar Refractivity: 76.4161 cm^3
• Polarizability: 29.574865 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.07
• LOG S: -0.22
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4