4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(2,4,4-trimethylpentan-2-yl)piperidine-1-carboxamide

• ChemBase ID: 820024
• Molecular Formular: C19H35N5O2
• Molecular Mass: 365.5135
• Monoisotopic Mass: 365.27907539
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)NC(CC(C)(C)C)(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)NC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C19H35N5O2/c1-8-24-15(21-22(7)17(24)26)14-9-11-23(12-10-14)16(25)20-19(5,6)13-18(2,3)4/h14H,8-13H2,1-7H3,(H,20,25)
• InChIKey: QRVYASCPZGHGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(2,4,4-trimethylpentan-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)-N-(2,4,4-trimethylpentan-2-yl)piperidine-1-carboxamide
• Synonyms: 4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(1,1,3,3-tetramethylbutyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4560688
• LogD (pH = 7.4): 2.4560692
• Log P: 2.4560692
• Molar Refractivity: 103.2328 cm^3
• Polarizability: 39.697613 Å^3
• Polar Surface Area: 68.25 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: 1.57
• LOG S: -3.21
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5