6-(4-{[5-(hydroxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 506854
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C21H24N6O2/c22-21(29)16-6-7-18(23-13-16)26-10-8-15(9-11-26)12-19-24-25-20(14-28)27(19)17-4-2-1-3-5-17/h1-7,13,15,28H,8-12,14H2,(H2,22,29)
• InChIKey: CVSWYJGGEFZXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[5-(hydroxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-{[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-3-carboxamide
• Synonyms: 6-(4-{[5-(hydroxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.637542
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.90652084
• LogD (pH = 7.4): 0.9973137
• Log P: 0.998613
• Molar Refractivity: 122.8411 cm^3
• Polarizability: 41.907917 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.82
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 6