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

• ChemBase ID: 646853
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2occc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c24-18(16-7-4-12-26-16)22-10-8-15(9-11-22)17-20-21-19(25)23(17)13-14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2,(H,21,25)
• InChIKey: DPIPJWDBEBICBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(furan-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(furan-2-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(2-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): 2.016228
• LogD (pH = 7.4): 2.0159125
• Log P: 2.016232
• Molar Refractivity: 95.7338 cm^3
• Polarizability: 36.00884 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: 0.68
• LOG S: -2.35
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 4