3-[2-(4-fluorophenyl)ethyl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 832606
• Molecular Formular: C18H21FN2O
• Molecular Mass: 300.3705432
• Monoisotopic Mass: 300.16379152
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H21FN2O/c19-16-9-7-14(8-10-16)5-6-15-3-2-12-21(13-15)18(22)17-4-1-11-20-17/h1,4,7-11,15,20H,2-3,5-6,12-13H2
• InChIKey: QOQKHRGRXXBPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760446
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6521056
• LogD (pH = 7.4): 3.6521056
• Log P: 3.6521056
• Molar Refractivity: 85.6931 cm^3
• Polarizability: 32.206158 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.12
• LOG S: -3.2
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4