4-{2-[1-(quinoline-8-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 334128
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: C(=O)(c1c2ncccc2ccc1)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C23H24N2O2/c26-20-13-10-17(11-14-20)9-12-19-7-1-2-16-25(19)23(27)21-8-3-5-18-6-4-15-24-22(18)21/h3-6,8,10-11,13-15,19,26H,1-2,7,9,12,16H2
• InChIKey: WIBVFAMALWYPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(quinoline-8-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(quinoline-8-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-{2-[1-(quinolin-8-ylcarbonyl)piperidin-2-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.491866
• LogD (pH = 7.4): 4.4897757
• Log P: 4.4931636
• Molar Refractivity: 106.6128 cm^3
• Polarizability: 42.173775 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: 3.78
• LOG S: -4.48
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4