1-benzyl-2-(piperazin-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 115953
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccccc1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
• InChIKey: PWWDCRQZITYKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-(piperazin-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: lerisetron
• Synonyms: 1-benzyl-2-piperazin-1-yl-1H-benzimidazole dihydrocloride

Database IDs

• PubChem SID: 162107001
• PubChem CID: 65997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1125174
• LogD (pH = 7.4): 2.0115988
• Log P: 3.4640186
• Molar Refractivity: 89.1351 cm^3
• Polarizability: 35.36526 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.005

Product Information

• Purity: 95%
• Salt Data: 2 HCl