3-{1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 370609
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)COc2cc3c(OCO3)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O5/c1-2-22-17(19-20-18(22)24)12-5-7-21(8-6-12)16(23)10-25-13-3-4-14-15(9-13)27-11-26-14/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,20,24)
• InChIKey: MZFSMBKRKPSZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(1,3-benzodioxol-5-yloxy)acetyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8742789
• LogD (pH = 7.4): 0.8739709
• Log P: 0.8742828
• Molar Refractivity: 94.5374 cm^3
• Polarizability: 36.66326 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -2.91
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 5