5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}piperidin-2-one

• ChemBase ID: 616390
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H26N2O4/c1-14(2)18-9-16(22-27-18)11-23-12-21(3,7-6-20(23)24)10-15-4-5-17-19(8-15)26-13-25-17/h4-5,8-9,14H,6-7,10-13H2,1-3H3
• InChIKey: IEFCDNGYCYJKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-5-methylpiperidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(5-isopropylisoxazol-3-yl)methyl]-5-methylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.290761
• LogD (pH = 7.4): 3.2907622
• Log P: 3.2907622
• Molar Refractivity: 100.7659 cm^3
• Polarizability: 39.042587 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -5.67
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5