2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 621966
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: c1(CC(=O)N2C(CCc3sccc3)CCCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N2O2S/c1-13-17(14(2)22-19-13)12-18(21)20-10-4-3-6-15(20)8-9-16-7-5-11-23-16/h5,7,11,15H,3-4,6,8-10,12H2,1-2H3
• InChIKey: IFBJGKVPPZTWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-[2-(2-thienyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2275503
• LogD (pH = 7.4): 3.2275975
• Log P: 3.2275982
• Molar Refractivity: 92.9891 cm^3
• Polarizability: 35.14712 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -4.54
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5