2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase ID: 502646
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: C(=O)(c1ncccc1O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H21FN2O2/c20-16-9-7-14(8-10-16)5-6-15-3-2-12-22(13-15)19(24)18-17(23)4-1-11-21-18/h1,4,7-11,15,23H,2-3,5-6,12-13H2
• InChIKey: ARKYVVYPXGEWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC Traditional name: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-3-ol
• Synonyms: 2-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.523165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.162779
• LogD (pH = 7.4): 3.9302359
• Log P: 4.166833
• Molar Refractivity: 90.5088 cm^3
• Polarizability: 34.224594 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: 3.73
• LOG S: -4.78
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4