2-butyl-5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1-ethyl-1H-1,3-benzodiazole

• ChemBase ID: 798354
• Molecular Formular: C31H38N4
• Molecular Mass: 466.66022
• Monoisotopic Mass: 466.30964724
• SMILES: c12n(c(nc1cc(cc2)CN1CCN(CC1)C(c1ccccc1)c1ccccc1)CCCC)CC
• Canonical SMILES: CCCCc1nc2c(n1CC)ccc(c2)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H38N4/c1-3-5-16-30-32-28-23-25(17-18-29(28)35(30)4-2)24-33-19-21-34(22-20-33)31(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-18,23,31H,3-5,16,19-22,24H2,1-2H3
• InChIKey: WLYWZMQECNKDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-1-ethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: buterizine
• Synonyms: 2-butyl-5-((4-(di(phenyl)methyl)piperazin-1-yl)methyl)-1-ethylbenzimidazole

Database IDs

• CAS Number: 68741-18-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6671898
• LogD (pH = 7.4): 5.876813
• Log P: 6.8499556
• Molar Refractivity: 146.3716 cm^3
• Polarizability: 58.25547 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%