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

• ChemBase ID: 650888
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2oc3c(c2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-2-23-18(20-21-19(23)24)11-14-7-9-22(10-8-14)13-16-12-15-5-3-4-6-17(15)25-16/h3-6,12,14H,2,7-11,13H2,1H3,(H,21,24)
• InChIKey: CQGDPYSSTSTDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(1-benzofuran-2-ylmethyl)-4-piperidinyl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.530801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7019444
• LogD (pH = 7.4): 0.8907347
• Log P: 2.3527913
• Molar Refractivity: 96.4435 cm^3
• Polarizability: 38.099224 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.96
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 5