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

• ChemBase ID: 662436
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c1-2-22-17(19-20-18(22)24)13-5-7-21(8-6-13)16(23)10-12-3-4-14-15(9-12)26-11-25-14/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,20,24)
• InChIKey: RFJMYKMORFTOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.941227 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.509678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1917151
• LogD (pH = 7.4): 1.1914072
• Log P: 1.191719
• Molar Refractivity: 93.2972 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -4.06