1-(piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 270453
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(cnc2c1cccc2)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)n1cnc2c1cccc2
• InChI: InChI=1S/C12H15N3/c1-2-6-12-11(5-1)14-9-15(12)10-4-3-7-13-8-10/h1-2,5-6,9-10,13H,3-4,7-8H2
• InChIKey: JUMOLFANWQYULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(piperidin-3-yl)-1,3-benzodiazole
• Synonyms: 1-(piperidin-3-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD14632037
• PubChem SID: 164326363
• PubChem CID: 45073808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8345284
• LogD (pH = 7.4): -0.9213377
• Log P: 1.5843412
• Molar Refractivity: 59.8008 cm^3
• Polarizability: 24.621431 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%