5,6-dimethyl-1-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 115925
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)CC1CCNCC1
• Canonical SMILES: Cc1cc2n(CC3CCNCC3)cnc2cc1C
• InChI: InChI=1S/C15H21N3/c1-11-7-14-15(8-12(11)2)18(10-17-14)9-13-3-5-16-6-4-13/h7-8,10,13,16H,3-6,9H2,1-2H3
• InChIKey: KBZSAYKIAPFTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethyl-1-(piperidin-4-ylmethyl)-1,3-benzodiazole
• Synonyms: 5,6-dimethyl-1-(piperidin-4-ylmethyl)-1H-benzimidazole dihydrocloride

Database IDs

• PubChem SID: 162106999
• PubChem CID: 45496654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2257206
• LogD (pH = 7.4): -0.18411757
• Log P: 2.6143818
• Molar Refractivity: 74.922 cm^3
• Polarizability: 29.996174 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.774

Product Information

• Purity: 95%
• Salt Data: 2 HCl