ethyl 1-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperidine-2-carboxylate

• ChemBase ID: 861160
• Molecular Formular: C21H24FNO3
• Molecular Mass: 357.4185632
• Monoisotopic Mass: 357.17402185
• SMILES: N1(Cc2cc(c3ccc(cc3)F)ccc2O)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cc(ccc1O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO3/c1-2-26-21(25)19-5-3-4-12-23(19)14-17-13-16(8-11-20(17)24)15-6-9-18(22)10-7-15/h6-11,13,19,24H,2-5,12,14H2,1H3
• InChIKey: DKDBRQAEHVSRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperidine-2-carboxylate
• Synonyms: ethyl 1-[(4'-fluoro-4-hydroxy-3-biphenylyl)methyl]-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.714209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4110143
• LogD (pH = 7.4): 4.022612
• Log P: 4.196213
• Molar Refractivity: 99.4238 cm^3
• Polarizability: 39.652428 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.07
• LOG S: -4.57
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4