N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-(2-hydroxypropan-2-yl)piperidine-1-carboxamide

• ChemBase ID: 330723
• Molecular Formular: C13H23N5O2
• Molecular Mass: 281.35402
• Monoisotopic Mass: 281.185175
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(O)(C)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C13H23N5O2/c1-9-14-11(16-17(9)4)15-12(19)18-7-5-6-10(8-18)13(2,3)20/h10,20H,5-8H2,1-4H3,(H,15,16,19)
• InChIKey: LRLGGAPVMPHLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.651034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.385322
• LogD (pH = 7.4): 0.38529956
• Log P: 0.38532272
• Molar Refractivity: 89.3558 cm^3
• Polarizability: 28.642727 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.64
• LOG S: -1.8
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 2