2-phenyl-1-[1-(quinoline-4-carbonyl)piperidin-4-yl]ethan-1-ol

• ChemBase ID: 673589
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1c2c(ncc1)cccc2
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccnc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c26-22(16-17-6-2-1-3-7-17)18-11-14-25(15-12-18)23(27)20-10-13-24-21-9-5-4-8-19(20)21/h1-10,13,18,22,26H,11-12,14-16H2
• InChIKey: OSVPIRFBINCJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[1-(quinoline-4-carbonyl)piperidin-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-phenyl-1-[1-(quinoline-4-carbonyl)piperidin-4-yl]ethanol
• Synonyms: 2-phenyl-1-[1-(4-quinolinylcarbonyl)-4-piperidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.279622
• LogD (pH = 7.4): 3.2804441
• Log P: 3.2804546
• Molar Refractivity: 106.4312 cm^3
• Polarizability: 42.11109 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.75
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4