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

• ChemBase ID: 593319
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: n1(c(n[nH]c1=O)C1CCN(C2Cc3c(C2)cccc3)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O/c28-23-25-24-22(27(23)16-17-6-2-1-3-7-17)18-10-12-26(13-11-18)21-14-19-8-4-5-9-20(19)15-21/h1-9,18,21H,10-16H2,(H,25,28)
• InChIKey: KQDODHREWBFQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5780228
• LogD (pH = 7.4): 1.7771609
• Log P: 3.6868272
• Molar Refractivity: 110.7486 cm^3
• Polarizability: 42.439342 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.37
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4