3-(4-fluorophenoxymethyl)-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 693104
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: N1(C(=O)c2[nH]ccc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H19FN2O2/c18-14-5-7-15(8-6-14)22-12-13-3-2-10-20(11-13)17(21)16-4-1-9-19-16/h1,4-9,13,19H,2-3,10-12H2
• InChIKey: YJVCQULQDATVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxymethyl)-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-fluorophenoxymethyl)-1-(1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 3-[(4-fluorophenoxy)methyl]-1-(1H-pyrrol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.568194
• LogD (pH = 7.4): 2.568194
• Log P: 2.5681942
• Molar Refractivity: 82.4859 cm^3
• Polarizability: 31.141415 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.26
• LOG S: -2.48
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4