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

• ChemBase ID: 536539
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: c1(cc(cc(c1)CCC1NCCCC1)O)c1cnccc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cccnc1
• InChI: InChI=1S/C18H22N2O/c21-18-11-14(6-7-17-5-1-2-9-20-17)10-16(12-18)15-4-3-8-19-13-15/h3-4,8,10-13,17,20-21H,1-2,5-7,9H2
• InChIKey: NAVMILZNYBGFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.706978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.016234921
• LogD (pH = 7.4): 0.6239289
• Log P: 2.5294306
• Molar Refractivity: 85.4344 cm^3
• Polarizability: 34.668167 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: 3.16
• LOG S: -2.37
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4