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

• ChemBase ID: 842378
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(nc(oc1C)C)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1nc(oc1C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O4/c1-13-16(21-14(2)26-13)10-22-11-20(3,7-6-19(22)23)9-15-4-5-17-18(8-15)25-12-24-17/h4-5,8H,6-7,9-12H2,1-3H3
• InChIKey: TZSQRWXWHOQBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1036432
• LogD (pH = 7.4): 2.1036773
• Log P: 2.1036777
• Molar Refractivity: 95.4784 cm^3
• Polarizability: 37.130527 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.66
• LOG S: -5.26
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4