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

• ChemBase ID: 666167
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-3-8-24-13-17(11-22-24)12-23-14-21(2,7-6-20(23)25)10-16-4-5-18-19(9-16)27-15-26-18/h4-5,9,11,13H,3,6-8,10,12,14-15H2,1-2H3
• InChIKey: HVLGTPOVGNAXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0648038
• LogD (pH = 7.4): 3.0648777
• Log P: 3.0648787
• Molar Refractivity: 113.8768 cm^3
• Polarizability: 39.850872 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -5.59
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6