1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3-(benzyloxy)piperidine

• ChemBase ID: 832586
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: C1(C(=O)N2CC(OCc3ccccc3)CCC2)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C24H26N2O5/c27-24(26-10-4-7-20(14-26)28-15-17-5-2-1-3-6-17)23-13-19(25-31-23)11-18-8-9-21-22(12-18)30-16-29-21/h1-3,5-6,8-9,12,20,23H,4,7,10-11,13-16H2
• InChIKey: ATAJWOAMHOISIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3-(benzyloxy)piperidine
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3-(benzyloxy)piperidine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-3-(benzyloxy)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359465
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3605342
• LogD (pH = 7.4): 3.363015
• Log P: 3.3630466
• Molar Refractivity: 113.4407 cm^3
• Polarizability: 44.51603 Å^3
• Polar Surface Area: 69.59 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: 4.7
• LOG S: -3.04
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 6