3-[2-(piperidin-2-yl)ethyl]-5-(pyridin-2-yl)phenol

• ChemBase ID: 596916
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: c1(c2ncccc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N2O/c21-17-12-14(7-8-16-5-1-3-9-19-16)11-15(13-17)18-6-2-4-10-20-18/h2,4,6,10-13,16,19,21H,1,3,5,7-9H2
• InChIKey: IGLQJQPHLOAMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperidin-2-yl)ethyl]-5-(pyridin-2-yl)phenol
• IUPAC Traditional name: 3-[2-(piperidin-2-yl)ethyl]-5-(pyridin-2-yl)phenol
• Synonyms: 3-(2-piperidin-2-ylethyl)-5-pyridin-2-ylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.588365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4331242
• LogD (pH = 7.4): 1.0348128
• Log P: 2.8529768
• Molar Refractivity: 85.0624 cm^3
• Polarizability: 34.670147 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -2.33
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4