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

• ChemBase ID: 617570
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1(c(nnc1CO)CC1CCN(c2nc(C#N)ccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C16H20N6O/c1-21-15(19-20-16(21)11-23)9-12-5-7-22(8-6-12)14-4-2-3-13(10-17)18-14/h2-4,12,23H,5-9,11H2,1H3
• InChIKey: IRYFYKVKEZDKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839786
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7313495
• LogD (pH = 7.4): 0.7319529
• Log P: 0.7319608
• Molar Refractivity: 89.0154 cm^3
• Polarizability: 32.42315 Å^3
• Polar Surface Area: 90.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -2.78
• Polar Surface Area: 90.86 Å^2
• Rotatable Bonds: 4