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

• ChemBase ID: 586458
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1nccn1CCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCCn1nncc1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-19(12-15-3-4-16-17(11-15)26-14-25-16)6-5-18(24)22(13-19)8-2-9-23-10-7-20-21-23/h3-4,7,10-11H,2,5-6,8-9,12-14H2,1H3
• InChIKey: UGAMSZFMQZYRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9418721
• LogD (pH = 7.4): 1.94188
• Log P: 1.94188
• Molar Refractivity: 107.303 cm^3
• Polarizability: 37.23585 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -4.48
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6