4-benzyl-3-[1-(furan-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 561533
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cocc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cocc1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c24-18(16-8-11-26-13-16)22-9-6-15(7-10-22)17-20-21-19(25)23(17)12-14-4-2-1-3-5-14/h1-5,8,11,13,15H,6-7,9-10,12H2,(H,21,25)
• InChIKey: XYZUOZNLGYHCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(furan-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(furan-3-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(3-furoyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.096227
• LogD (pH = 7.4): 2.0959113
• Log P: 2.096231
• Molar Refractivity: 95.8563 cm^3
• Polarizability: 36.005478 Å^3
• Polar Surface Area: 78.15 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: 0.51
• LOG S: -2.21
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 4