4-(4-ethoxyphenyl)-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 473347
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1(c(n[nH]c1=O)C1CN(CCC1)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]nc1C1CCCN(C1)C
• InChI: InChI=1S/C16H22N4O2/c1-3-22-14-8-6-13(7-9-14)20-15(17-18-16(20)21)12-5-4-10-19(2)11-12/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,21)
• InChIKey: RXIZUDNVWGHNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-5-(1-methylpiperidin-3-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(4-ethoxyphenyl)-5-(1-methylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.43

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.64163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18609513
• LogD (pH = 7.4): 1.8115264
• Log P: 2.1634462
• Molar Refractivity: 84.624 cm^3
• Polarizability: 32.54739 Å^3
• Polar Surface Area: 57.17 Å^2