5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-2-one

• ChemBase ID: 734812
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1nc[nH]c1C
• Canonical SMILES: O=C1CCC(CN1Cc1nc[nH]c1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-13-15(21-11-20-13)9-22-10-19(2,6-5-18(22)23)8-14-3-4-16-17(7-14)25-12-24-16/h3-4,7,11H,5-6,8-10,12H2,1-2H3,(H,20,21)
• InChIKey: KWJWHHNKFUSAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.315979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0358448
• LogD (pH = 7.4): 1.830657
• Log P: 1.9202515
• Molar Refractivity: 93.2831 cm^3
• Polarizability: 36.18472 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -4.55
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4