1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

• ChemBase ID: 251367
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCNCC1.Cl
• Canonical SMILES: O=c1[nH]c2c(n1C1CCNCC1)cccc2.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;/h1-4,9,13H,5-8H2,(H,14,16);1H
• InChIKey: PQQACCWSEYIFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
• IUPAC Traditional name: 1-(piperidin-4-yl)-3H-1,3-benzodiazol-2-one hydrochloride
• Synonyms: 1-piperidin-4-yl-1,3-dihydro-2H-benzimidazol-2-one hydrochloride

Database IDs

• CAS Number: 20662-53-7
• MDL Number: MFCD07687103
• PubChem SID: 164307277
• PubChem CID: 16269770

CALCULATED PROPERTIES

• Acid pKa: 12.898868
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3651676
• LogD (pH = 7.4): -1.4456676
• Log P: 0.83416694
• Molar Refractivity: 63.2671 cm^3
• Polarizability: 23.762667 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 194°C
• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%
• Salt Data: HCl