2-phenyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-1H-1,3-benzodiazole

• ChemBase ID: 86842
• Molecular Formular: C27H30N4
• Molecular Mass: 410.5539
• Monoisotopic Mass: 410.24704698
• SMILES: n1c(c2ccccc2)n(c2ccccc12)CCCCN1CCN(c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)CCCCn1c(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C27H30N4/c1-3-11-23(12-4-1)27-28-25-15-7-8-16-26(25)31(27)18-10-9-17-29-19-21-30(22-20-29)24-13-5-2-6-14-24/h1-8,11-16H,9-10,17-22H2
• InChIKey: KLOMSWJYCPUUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-phenyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzodiazole
• Synonyms: 2-phenyl-1-[4-(4-phenylpiperazino)butyl]-1H-benzimidazole

Database IDs

• MDL Number: MFCD02180862
• PubChem SID: 162073958
• PubChem CID: 2800432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7485087
• LogD (pH = 7.4): 4.584378
• Log P: 5.842157
• Molar Refractivity: 139.0445 cm^3
• Polarizability: 51.26481 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false