N-(4-fluorophenyl)-4-[(methylamino)methyl]piperidine-1-carboxamide hydrochloride

• ChemBase ID: 244747
• Molecular Formular: C14H21ClFN3O
• Molecular Mass: 301.7874432
• Monoisotopic Mass: 301.13571821
• SMILES: C(=O)(N1CCC(CC1)CNC)Nc1ccc(F)cc1.Cl
• Canonical SMILES: CNCC1CCN(CC1)C(=O)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C14H20FN3O.ClH/c1-16-10-11-6-8-18(9-7-11)14(19)17-13-4-2-12(15)3-5-13;/h2-5,11,16H,6-10H2,1H3,(H,17,19);1H
• InChIKey: RGFKYIBVMCDOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-4-[(methylamino)methyl]piperidine-1-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-fluorophenyl)-4-[(methylamino)methyl]piperidine-1-carboxamide hydrochloride
• Synonyms: N-(4-fluorophenyl)-4-[(methylamino)methyl]piperidine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22741239
• PubChem SID: 164300657
• PubChem CID: 71757576

CALCULATED PROPERTIES

• Acid pKa: 13.717712
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6599426
• LogD (pH = 7.4): -1.2084028
• Log P: 1.5718236
• Molar Refractivity: 74.5819 cm^3
• Polarizability: 27.856808 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.073

Product Information

• Purity: 95%