5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpiperidin-2-one

• ChemBase ID: 420664
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n1c(onc1CC)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CCc1noc(n1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O4/c1-3-16-20-17(26-21-16)10-22-11-19(2,7-6-18(22)23)9-13-4-5-14-15(8-13)25-12-24-14/h4-5,8H,3,6-7,9-12H2,1-2H3
• InChIKey: RDKAADIQUDDRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpiperidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpiperidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0468786
• LogD (pH = 7.4): 3.0468788
• Log P: 3.0468788
• Molar Refractivity: 94.8952 cm^3
• Polarizability: 36.36074 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.83
• LOG S: -4.8
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5