5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}piperidin-2-one

• ChemBase ID: 856451
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(nonc1C)OCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCOc1nonc1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-13-18(21-27-20-13)24-8-7-22-11-19(2,6-5-17(22)23)10-14-3-4-15-16(9-14)26-12-25-15/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: FOCUIIYMQUQOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9919376
• LogD (pH = 7.4): 1.9919378
• Log P: 1.9919378
• Molar Refractivity: 96.916 cm^3
• Polarizability: 37.08503 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.99
• LOG S: -5.29
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6