2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-ol

• ChemBase ID: 708242
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(c2ncccc2O)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncccc1O
• InChI: InChI=1S/C18H22N2O2/c21-16-11-13(6-7-15-4-1-2-8-19-15)10-14(12-16)18-17(22)5-3-9-20-18/h3,5,9-12,15,19,21-22H,1-2,4,6-8H2
• InChIKey: QREMKCZHOBZZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-ol
• IUPAC Traditional name: 2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-ol
• Synonyms: 2-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.108579345
• LogD (pH = 7.4): 1.1782559
• Log P: 2.3958273
• Molar Refractivity: 87.0433 cm^3
• Polarizability: 35.232517 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.72
• LOG S: -2.11
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4