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

• ChemBase ID: 476085
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCOC)CC1)Cc1ccccc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-25-12-9-16(23)21-10-7-15(8-11-21)17-19-20-18(24)22(17)13-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,20,24)
• InChIKey: UPDDNHPONKDXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.164698
• LogD (pH = 7.4): 1.1643826
• Log P: 1.1647022
• Molar Refractivity: 93.8252 cm^3
• Polarizability: 35.966805 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -3.03
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6