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

• ChemBase ID: 853987
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)n1nnc(c1)CC(O)C
• InChI: InChI=1S/C16H20N6O/c1-12(23)9-14-11-22(20-19-14)15-4-7-21(8-5-15)16-13(10-17)3-2-6-18-16/h2-3,6,11-12,15,23H,4-5,7-9H2,1H3
• InChIKey: QSNRBIFTIVIFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.137816
• LogD (pH = 7.4): 1.1387358
• Log P: 1.1387476
• Molar Refractivity: 98.5581 cm^3
• Polarizability: 32.418556 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: -0.4
• LOG S: -2.71
• Polar Surface Area: 90.86 Å^2
• Rotatable Bonds: 4