ethyl 4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidine-1-carboxylate

• ChemBase ID: 168314
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: c1ccc2c(c1)n(c(n2)NC1CCN(CC1)C(=O)OCC)Cc1ccc(cc1)F
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2
• InChI: InChI=1S/C22H25FN4O2/c1-2-29-22(28)26-13-11-18(12-14-26)24-21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,24,25)
• InChIKey: MMPSFTZVUMTCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-2-yl}amino)piperidine-1-carboxylate
• Synonyms: 4-[[1-[(4-Fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]-1-piperidinecarboxylic acid Ethyl Ester; N-Ethoxycarbonyl Norastemizole; Ethyl 4-[[1-[(4-Fluorophenyl)methyl]-1h-benzimidazol-2-yl]amino]piperidine-1-carboxylate; ethyl 4-((1-((4-fluorophenyl)methyl)-1h-benzimidazol-2-yl)amino)piperidine-1-carboxylate

Database IDs

• CAS Number: 84501-68-8
• PubChem SID: 162262446
• PubChem CID: 3019916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6885068
• LogD (pH = 7.4): 3.6546228
• Log P: 3.7371829
• Molar Refractivity: 110.4558 cm^3
• Polarizability: 42.68615 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - E891545

Intermediate in the production of antihistamines

REFERENCES

• Janssens, F., et al.: J. Med. Chem., 28, 1934 (1985)
• Martin, R., et al.: J. Med. Chem., 50, 6291 (1985)