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

• ChemBase ID: 816523
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC1CCC1)Cc1ccccc1
• Canonical SMILES: O=c1n(CC2CCC2)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H26N4O/c24-19-22(13-15-5-2-1-3-6-15)18(17-9-11-20-12-10-17)21-23(19)14-16-7-4-8-16/h1-3,5-6,16-17,20H,4,7-14H2
• InChIKey: BELYGSPVTBEZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28145063
• LogD (pH = 7.4): 0.37194788
• Log P: 2.9406908
• Molar Refractivity: 94.5462 cm^3
• Polarizability: 36.677425 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.79
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 5