2-[(3-methylpiperazin-1-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 124369
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n1c([nH]c2c1cccc2)CN1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H18N4/c1-10-8-17(7-6-14-10)9-13-15-11-4-2-3-5-12(11)16-13/h2-5,10,14H,6-9H2,1H3,(H,15,16)
• InChIKey: NBPBYFYULCGUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylpiperazin-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(3-methylpiperazin-1-yl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-((3-methylpiperazin-1-yl)methyl)-1H-benzo[d]imidazole

Database IDs

• PubChem SID: 162218722
• PubChem CID: 43866448

CALCULATED PROPERTIES

• Acid pKa: 11.483264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1122823
• LogD (pH = 7.4): -0.7361801
• Log P: 1.1547139
• Molar Refractivity: 68.0124 cm^3
• Polarizability: 28.0683 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true