2-(3-fluorophenyl)-1-[2-(piperidin-4-yl)pyrrolidin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 246847
• Molecular Formular: C17H24ClFN2O
• Molecular Mass: 326.8366632
• Monoisotopic Mass: 326.1561193
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C(C2CCNCC2)CCC1.Cl
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCCC1C1CCNCC1.Cl
• InChI: InChI=1S/C17H23FN2O.ClH/c18-15-4-1-3-13(11-15)12-17(21)20-10-2-5-16(20)14-6-8-19-9-7-14;/h1,3-4,11,14,16,19H,2,5-10,12H2;1H
• InChIKey: IHPXTYLSIHOWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-[2-(piperidin-4-yl)pyrrolidin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-[2-(piperidin-4-yl)pyrrolidin-1-yl]ethanone hydrochloride
• Synonyms: 2-(3-fluorophenyl)-1-[2-(piperidin-4-yl)pyrrolidin-1-yl]ethan-1-one hydrochloride

Database IDs

• PubChem SID: 164302757
• PubChem CID: 71758088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2571958
• LogD (pH = 7.4): -0.5888857
• Log P: 1.9640291
• Molar Refractivity: 81.3832 cm^3
• Polarizability: 31.512583 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.964

Product Information

• Purity: 95%