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

• ChemBase ID: 691436
• Molecular Formular: C13H23N5O2
• Molecular Mass: 281.35402
• Monoisotopic Mass: 281.185175
• SMILES: c1(ncn(n1)CC)NC(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C13H23N5O2/c1-4-18-9-14-11(16-18)15-12(19)17-7-5-6-10(8-17)13(2,3)20/h9-10,20H,4-8H2,1-3H3,(H,15,16,19)
• InChIKey: QYYIRETUNAMQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.643062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6190656
• LogD (pH = 7.4): 0.61904234
• Log P: 0.61906594
• Molar Refractivity: 89.6637 cm^3
• Polarizability: 28.71843 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: 0.9
• LOG S: -2.02
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3