5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methylpiperidin-2-one

• ChemBase ID: 521749
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27NO4/c1-19(10-15-3-4-16-17(9-15)25-14-24-16)8-5-18(23)21(11-19)12-20(13-22)6-2-7-20/h3-4,9,22H,2,5-8,10-14H2,1H3
• InChIKey: VADCYWSYSLSSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methylpiperidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methylpiperidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0705185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.35559
• LogD (pH = 7.4): 2.3555908
• Log P: 2.3555908
• Molar Refractivity: 93.804 cm^3
• Polarizability: 37.1109 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.96
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5