4-ethyl-3-[1-(2-phenoxybutanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 402829
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(Oc2ccccc2)CC)CC1)CC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC)Oc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-3-16(26-15-8-6-5-7-9-15)18(24)22-12-10-14(11-13-22)17-20-21-19(25)23(17)4-2/h5-9,14,16H,3-4,10-13H2,1-2H3,(H,21,25)
• InChIKey: XAGGGYSSVLLGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3423321
• LogD (pH = 7.4): 2.342024
• Log P: 2.342336
• Molar Refractivity: 97.7884 cm^3
• Polarizability: 37.79009 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.65
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6