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

• ChemBase ID: 547924
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCCCc2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-2-24-19(21-22-20(24)26)17-12-14-23(15-13-17)18(25)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H,22,26)
• InChIKey: MXHLQIPMYVBKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9021873
• LogD (pH = 7.4): 2.9018798
• Log P: 2.9021916
• Molar Refractivity: 101.3333 cm^3
• Polarizability: 38.859943 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.36
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 7