4-ethyl-3-{[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 423363
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2c(cc(cc2C)C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-24-17(21-22-20(24)26)12-16-6-8-23(9-7-16)19(25)18-14(3)10-13(2)11-15(18)4/h10-11,16H,5-9,12H2,1-4H3,(H,22,26)
• InChIKey: KKYLOFZUXOSKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-{[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{[1-(mesitylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3171818
• LogD (pH = 7.4): 3.3168797
• Log P: 3.3171859
• Molar Refractivity: 103.1776 cm^3
• Polarizability: 38.492344 Å^3
• Polar Surface Area: 65.01 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: 3.17
• LOG S: -4.51
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4