3-(2H-1,3-benzodioxole-5-carbonyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase ID: 485969
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H22N2O5/c1-3-15-18(12(2)27-21-15)20(24)22-8-4-5-14(10-22)19(23)13-6-7-16-17(9-13)26-11-25-16/h6-7,9,14H,3-5,8,10-11H2,1-2H3
• InChIKey: OIFWKACAVGPUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine
• Synonyms: 1,3-benzodioxol-5-yl{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.392622
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2737346
• LogD (pH = 7.4): 2.2737415
• Log P: 2.2737415
• Molar Refractivity: 98.5518 cm^3
• Polarizability: 37.022774 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.33
• LOG S: -2.86
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 3