1-{1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase ID: 315945
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: C1(C(=O)N2CC(C(=O)CC(C)C)CCC2)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)C1ON=C(C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H28N2O5/c1-14(2)8-18(25)16-4-3-7-24(12-16)22(26)21-11-17(23-29-21)9-15-5-6-19-20(10-15)28-13-27-19/h5-6,10,14,16,21H,3-4,7-9,11-13H2,1-2H3
• InChIKey: PLOIDCYSIKCPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC Traditional name: 1-{1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• Synonyms: 1-(1-{[3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-3-piperidinyl)-3-methyl-1-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.375043
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.208311
• LogD (pH = 7.4): 3.2107208
• Log P: 3.2107518
• Molar Refractivity: 106.1289 cm^3
• Polarizability: 41.692368 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.16
• LOG S: -2.33
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 5