5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-methylpiperidin-2-one

• ChemBase ID: 729107
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1nc(nc(c1)O)C
• Canonical SMILES: O=C1CCC(CN1CCc1cc(O)nc(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-14-22-16(10-19(25)23-14)6-8-24-12-21(2,7-5-20(24)26)11-15-3-4-17-18(9-15)28-13-27-17/h3-4,9-10H,5-8,11-13H2,1-2H3,(H,22,23,25)
• InChIKey: OQKOVOINSUDOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-methylpiperidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-methylpiperidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5-methylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008724
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1774113
• LogD (pH = 7.4): 3.177414
• Log P: 3.1774247
• Molar Refractivity: 103.4611 cm^3
• Polarizability: 40.044834 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -5.4
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 5