2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 566844
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O4/c21-17(10-22-13-3-4-15-16(8-13)24-11-23-15)20-7-1-2-12(9-20)14-5-6-18-19-14/h3-6,8,12H,1-2,7,9-11H2,(H,18,19)
• InChIKey: XKTDDFXSZZAHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(1,3-benzodioxol-5-yloxy)acetyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Log P: 1.0161781
• Molar Refractivity: 86.317 cm^3
• Polarizability: 33.28906 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.548478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0160186
• LogD (pH = 7.4): 1.0161759

供应商提供(Chembridge)

• Log P: 1.59
• LOG S: -2.96
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1