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

• ChemBase ID: 577481
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cocc2)CC1)C)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)CC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C20H24N4O2/c1-22-20(25)24(18-5-3-2-4-6-18)19(21-22)13-16-7-10-23(11-8-16)14-17-9-12-26-15-17/h2-6,9,12,15-16H,7-8,10-11,13-14H2,1H3
• InChIKey: VZZCUWVGJOTVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18803836
• LogD (pH = 7.4): 1.9344335
• Log P: 3.0853982
• Molar Refractivity: 100.164 cm^3
• Polarizability: 38.32323 Å^3
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.79
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 5