3-(hydroxymethyl)-1-(2-phenylquinolin-4-yl)piperidin-3-ol

• ChemBase ID: 470989
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c1(N2CC(O)(CO)CCC2)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: OCC1(O)CCCN(C1)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c24-15-21(25)11-6-12-23(14-21)20-13-19(16-7-2-1-3-8-16)22-18-10-5-4-9-17(18)20/h1-5,7-10,13,24-25H,6,11-12,14-15H2
• InChIKey: LFVDHMLUDURQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-(2-phenylquinolin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-(2-phenylquinolin-4-yl)piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-(2-phenyl-4-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7317921
• LogD (pH = 7.4): 2.9938407
• Log P: 3.2811491
• Molar Refractivity: 98.8575 cm^3
• Polarizability: 40.67258 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.92
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3