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

• ChemBase ID: 516296
• Molecular Formular: C14H25N5O2
• Molecular Mass: 295.3806
• Monoisotopic Mass: 295.20082507
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C14H25N5O2/c1-5-11-15-12(17-18(11)4)16-13(20)19-8-6-7-10(9-19)14(2,3)21/h10,21H,5-9H2,1-4H3,(H,16,17,20)
• InChIKey: SYKJMUFLFRZVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-3-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-(1-hydroxy-1-methylethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6497965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.085858
• LogD (pH = 7.4): 1.0858353
• Log P: 1.0858586
• Molar Refractivity: 93.9827 cm^3
• Polarizability: 30.473137 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.35
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3