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

• ChemBase ID: 324071
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCCn1ncnc1
• Canonical SMILES: O=C1CCC(CN1CCCn1cncn1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-19(10-15-3-4-16-17(9-15)26-14-25-16)6-5-18(24)22(11-19)7-2-8-23-13-20-12-21-23/h3-4,9,12-13H,2,5-8,10-11,14H2,1H3
• InChIKey: ONMHAECNHDNQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.635991
• LogD (pH = 7.4): 1.6362332
• Log P: 1.6362362
• Molar Refractivity: 108.1201 cm^3
• Polarizability: 37.23122 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: 2.05
• LOG S: -4.33
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6