2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}benzene-1,3-diol

• ChemBase ID: 784055
• Molecular Formular: C20H22FNO3
• Molecular Mass: 343.3919832
• Monoisotopic Mass: 343.15837179
• SMILES: C(=O)(c1c(O)cccc1O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)C(=O)c1c(O)cccc1O
• InChI: InChI=1S/C20H22FNO3/c21-16-7-2-1-6-15(16)11-10-14-5-4-12-22(13-14)20(25)19-17(23)8-3-9-18(19)24/h1-3,6-9,14,23-24H,4-5,10-13H2
• InChIKey: LZAGNXFMBJQVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}benzene-1,3-diol
• IUPAC Traditional name: 2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}benzene-1,3-diol
• Synonyms: 2-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1,3-benzenediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.023402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3438
• LogD (pH = 7.4): 5.252169
• Log P: 5.34509
• Molar Refractivity: 95.0186 cm^3
• Polarizability: 35.72576 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.98
• LOG S: -4.52
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4