4-[(4-fluorophenyl)methyl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 479681
• Molecular Formular: C17H19FN2O
• Molecular Mass: 286.3439632
• Monoisotopic Mass: 286.14814146
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)c1[nH]ccc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H19FN2O/c18-15-5-3-13(4-6-15)12-14-7-10-20(11-8-14)17(21)16-2-1-9-19-16/h1-6,9,14,19H,7-8,10-12H2
• InChIKey: UQHDPSIHGPJQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7608185
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1295831
• LogD (pH = 7.4): 3.1295831
• Log P: 3.1295834
• Molar Refractivity: 81.1691 cm^3
• Polarizability: 30.367487 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 1.64
• LOG S: -2.69
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3