N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide

• ChemBase ID: 534765
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)c2c(nccc2)O)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)CNC(=O)c1cccnc1O
• InChI: InChI=1S/C17H24N6O2/c1-2-23-15(20-12-21-23)11-22-8-4-5-13(10-22)9-19-17(25)14-6-3-7-18-16(14)24/h3,6-7,12-13H,2,4-5,8-11H2,1H3,(H,18,24)(H,19,25)
• InChIKey: MBZWRSJOFYZTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• Synonyms: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-2-hydroxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.03633
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.029784149
• LogD (pH = 7.4): 1.11542
• Log P: 1.1955335
• Molar Refractivity: 107.1066 cm^3
• Polarizability: 35.718582 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.38
• LOG S: -2.04
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6