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

• ChemBase ID: 530739
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCC)CC1)Cc1ccccc1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-2-6-16(23)21-11-9-15(10-12-21)17-19-20-18(24)22(17)13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,20,24)
• InChIKey: ZYLZGNQNGJAGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-(1-butanoylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-(1-butanoylpiperidin-4-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-(1-butyryl-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): 2.2469113
• LogD (pH = 7.4): 2.2465959
• Log P: 2.2469153
• Molar Refractivity: 91.9003 cm^3
• Polarizability: 35.254433 Å^3
• Polar Surface Area: 65.01 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: 1.06
• LOG S: -2.5
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 5