3-[2-(piperidin-2-yl)ethyl]-5-(quinolin-8-yl)phenol

• ChemBase ID: 861798
• Molecular Formular: C22H24N2O
• Molecular Mass: 332.43876
• Monoisotopic Mass: 332.1888634
• SMILES: c1(c2c3ncccc3ccc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C22H24N2O/c25-20-14-16(9-10-19-7-1-2-11-23-19)13-18(15-20)21-8-3-5-17-6-4-12-24-22(17)21/h3-6,8,12-15,19,23,25H,1-2,7,9-11H2
• InChIKey: XHCDZLPSBKKWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperidin-2-yl)ethyl]-5-(quinolin-8-yl)phenol
• IUPAC Traditional name: 3-[2-(piperidin-2-yl)ethyl]-5-(quinolin-8-yl)phenol
• Synonyms: 3-(2-piperidin-2-ylethyl)-5-quinolin-8-ylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.693419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4378141
• LogD (pH = 7.4): 2.0024574
• Log P: 3.8975842
• Molar Refractivity: 101.5126 cm^3
• Polarizability: 42.29247 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: 3.56
• LOG S: -3.08
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4