4-(2-fluorobenzoyl)-1-methylpiperidine hydrochloride

• ChemBase ID: 169195
• Molecular Formular: C13H17ClFNO
• Molecular Mass: 257.7315832
• Monoisotopic Mass: 257.09827007
• SMILES: c1ccc(c(c1)C(=O)C1CCN(CC1)C)F.Cl
• Canonical SMILES: CN1CCC(CC1)C(=O)c1ccccc1F.Cl
• InChI: InChI=1S/C13H16FNO.ClH/c1-15-8-6-10(7-9-15)13(16)11-4-2-3-5-12(11)14;/h2-5,10H,6-9H2,1H3;1H
• InChIKey: NWVKAOJRWMSFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorobenzoyl)-1-methylpiperidine hydrochloride
• IUPAC Traditional name: 4-(2-fluorobenzoyl)-1-methylpiperidine hydrochloride
• Synonyms: (2-Fluorophenyl)(1-methyl-4-piperidinyl)-methanone Hydrochloride

Database IDs

• CAS Number: 64671-30-3
• PubChem SID: 162263327
• PubChem CID: 13180318

CALCULATED PROPERTIES

• Acid pKa: 15.712944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3109564
• LogD (pH = 7.4): 1.4536533
• Log P: 2.160221
• Molar Refractivity: 62.4035 cm^3
• Polarizability: 23.72177 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Crystalline Solid