1-[(4-fluorophenyl)methyl]-N-(piperidin-4-yl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 175572
• Molecular Formular: C19H21FN4
• Molecular Mass: 324.3952432
• Monoisotopic Mass: 324.17502491
• SMILES: c1ccc2c(c1)n(c(n2)NC1CCNCC1)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Cn1c(NC2CCNCC2)nc2c1cccc2
• InChI: InChI=1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)
• InChIKey: SFOVDSLXFUGAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-(piperidin-4-yl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-(piperidin-4-yl)-1,3-benzodiazol-2-amine
• Synonyms: 1-[(4-Fluorophenyl)methyl]-N-4-piperidinyl-1H-benzimidazol-2-amine Hydrobromide; Norastemizole Hydrobromide

Database IDs

• CAS Number: 75970-64-8
• PubChem SID: 164231482
• PubChem CID: 123618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1150221
• LogD (pH = 7.4): 0.5732305
• Log P: 3.1511414
• Molar Refractivity: 94.5177 cm^3
• Polarizability: 36.794544 Å^3
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 170-178°C

DETAILS

Toronto Research Chemicals - N661060

An antihistamine used to treat allergic rhinitis and asthma which does not induce adverse effects such as cardiac arrhythmia, fatigue, or general body weakness.

REFERENCES

• Janssens, F., et al.: J. Med. Chem., 28, 1934 (1985)