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

• ChemBase ID: 257406
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c1(nc2c([nH]1)cccc2)C1CNCCC1.O
• Canonical SMILES: C1CCC(CN1)c1nc2c([nH]1)cccc2.O
• InChI: InChI=1S/C12H15N3.H2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15);1H2
• InChIKey: QLIMGGVLCFBTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)-1H-1,3-benzodiazole hydrate
• IUPAC Traditional name: 2-(piperidin-3-yl)-1H-1,3-benzodiazole hydrate
• Synonyms: 2-piperidin-3-yl-1H-benzimidazole hydrate

Database IDs

• MDL Number: MFCD11505422
• PubChem SID: 164313316
• PubChem CID: 43810701

CALCULATED PROPERTIES

• Acid pKa: 12.285268
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8130947
• LogD (pH = 7.4): -0.5959693
• Log P: 1.6420541
• Molar Refractivity: 59.6868 cm^3
• Polarizability: 24.622038 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%