2-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 677064
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1nc(cn1C1CCN(c2c(C#N)cccn2)CC1)C(O)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C15H18N6O/c1-11(22)14-10-21(19-18-14)13-4-7-20(8-5-13)15-12(9-16)3-2-6-17-15/h2-3,6,10-11,13,22H,4-5,7-8H2,1H3
• InChIKey: URTPGUPJMXPADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0529954
• LogD (pH = 7.4): 1.0539122
• Log P: 1.0539241
• Molar Refractivity: 93.9338 cm^3
• Polarizability: 30.654907 Å^3
• Polar Surface Area: 90.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.61
• Polar Surface Area: 90.86 Å^2
• Rotatable Bonds: 3