N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpiperidin-4-amine trihydrochloride

• ChemBase ID: 270304
• Molecular Formular: C14H23Cl3N4
• Molecular Mass: 353.71822
• Monoisotopic Mass: 352.0988298
• SMILES: c1(nc2c([nH]1)cccc2)CN(C1CCNCC1)C.Cl.Cl.Cl
• Canonical SMILES: CN(C1CCNCC1)Cc1nc2c([nH]1)cccc2.Cl.Cl.Cl
• InChI: InChI=1S/C14H20N4.3ClH/c1-18(11-6-8-15-9-7-11)10-14-16-12-4-2-3-5-13(12)17-14;;;/h2-5,11,15H,6-10H2,1H3,(H,16,17);3*1H
• InChIKey: QGSOTZCTTVGKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpiperidin-4-amine trihydrochloride
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpiperidin-4-amine trihydrochloride
• Synonyms: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpiperidin-4-amine trihydrochloride

Database IDs

• MDL Number: MFCD17167247
• PubChem SID: 164326214
• PubChem CID: 50988347

CALCULATED PROPERTIES

• Acid pKa: 11.504504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3666172
• LogD (pH = 7.4): -1.8293979
• Log P: 0.74199855
• Molar Refractivity: 72.9946 cm^3
• Polarizability: 29.915174 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.011

Product Information

• Purity: 95%