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

• ChemBase ID: 398397
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(nc2c(o1)cccc2)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H21N5O2/c1-2-22-15(19-20-16(22)23)11-12-7-9-21(10-8-12)17-18-13-5-3-4-6-14(13)24-17/h3-6,12H,2,7-11H2,1H3,(H,20,23)
• InChIKey: FFFSTKISQRCGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6178355
• LogD (pH = 7.4): 2.6175365
• Log P: 2.6178427
• Molar Refractivity: 89.7492 cm^3
• Polarizability: 34.993095 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.78
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 4