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

• ChemBase ID: 642587
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O3/c1-11-18-17(20-19-11)13-3-2-6-21(9-13)16(22)8-12-4-5-14-15(7-12)24-10-23-14/h4-5,7,13H,2-3,6,8-10H2,1H3,(H,18,19,20)
• InChIKey: MXADZQSNQGJNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7337744
• LogD (pH = 7.4): 1.7251822
• Log P: 1.7339904
• Molar Refractivity: 88.3169 cm^3
• Polarizability: 33.483505 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.57
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3