1-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazole-5-carbonyl]-2-methylpiperidine

• ChemBase ID: 694046
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C(C)C)C(=O)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1nc(nn1c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)17-20-18(19(24)22-9-5-4-6-13(22)3)23(21-17)14-7-8-15-16(10-14)26-11-25-15/h7-8,10,12-13H,4-6,9,11H2,1-3H3
• InChIKey: CGSZRBKFQDHPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazole-5-carbonyl]-2-methylpiperidine
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-yl)-5-isopropyl-1,2,4-triazole-3-carbonyl]-2-methylpiperidine
• Synonyms: 1-{[1-(1,3-benzodioxol-5-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]carbonyl}-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.558504
• LogD (pH = 7.4): 3.558504
• Log P: 3.558504
• Molar Refractivity: 98.0963 cm^3
• Polarizability: 37.610546 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -4.33
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3