(4-{[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

• ChemBase ID: 568805
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1nc(cn1Cc1ccc(cc1)CO)C1CNCCC1
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C15H20N4O/c20-11-13-5-3-12(4-6-13)9-19-10-15(17-18-19)14-2-1-7-16-8-14/h3-6,10,14,16,20H,1-2,7-9,11H2
• InChIKey: ZDVGBCFIPPPMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• Synonyms: {4-[(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)methyl]phenyl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.54
• LOG S: -0.64
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 89.616 cm^3
• Polarizability: 29.993872 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.021782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.822473
• LogD (pH = 7.4): -0.83591187
• Log P: 1.3682089