1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-amine

• ChemBase ID: 120739
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H18N4/c14-10-5-7-17(8-6-10)9-13-15-11-3-1-2-4-12(11)16-13/h1-4,10H,5-9,14H2,(H,15,16)
• InChIKey: JSBNZEGYOKPCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-amine
• Synonyms: 1-((1H-benzo[d]imidazol-2-yl)methyl)piperidin-4-amine

Database IDs

• PubChem SID: 162215092
• PubChem CID: 43556720

CALCULATED PROPERTIES

• Acid pKa: 11.513597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4083204
• LogD (pH = 7.4): -2.2539308
• Log P: 0.2850946
• Molar Refractivity: 68.22 cm^3
• Polarizability: 28.0683 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true