4-{[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}pyridin-2-ol

• ChemBase ID: 758808
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(Cc2cc(ncc2)O)CC1
• Canonical SMILES: Oc1nccc(c1)CN1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c25-19-12-15(6-9-20-19)13-23-10-7-17(8-11-23)24-14-18(21-22-24)16-4-2-1-3-5-16/h6,9,12,14,16-17H,1-5,7-8,10-11,13H2,(H,20,25)
• InChIKey: YZXTWKNMHLLYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}pyridin-2-ol
• IUPAC Traditional name: 4-{[4-(4-cyclohexyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}pyridin-2-ol
• Synonyms: 4-{[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92037743
• LogD (pH = 7.4): 2.6219938
• Log P: 3.0896015
• Molar Refractivity: 109.3133 cm^3
• Polarizability: 37.56957 Å^3
• Polar Surface Area: 67.07 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: 2.5
• LOG S: -2.81
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4