1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 399327
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C15H22N4O3S/c1-12-15(13(2)22-17-12)23(20,21)19-10-4-3-6-14(19)7-11-18-9-5-8-16-18/h5,8-9,14H,3-4,6-7,10-11H2,1-2H3
• InChIKey: JFLQFKFCYXNUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9216413
• LogD (pH = 7.4): 0.9217777
• Log P: 0.92177945
• Molar Refractivity: 98.8625 cm^3
• Polarizability: 33.765255 Å^3
• Polar Surface Area: 81.23 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: 1.42
• LOG S: -2.88
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4