4-(piperidin-4-yloxy)benzonitrile hydrochloride

• ChemBase ID: 270333
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N#Cc1ccc(OC2CCNCC2)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)OC1CCNCC1.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12;/h1-4,12,14H,5-8H2;1H
• InChIKey: VXGQMTUMJLRDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yloxy)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(piperidin-4-yloxy)benzonitrile hydrochloride
• Synonyms: 4-(piperidin-4-yloxy)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD08544113
• PubChem SID: 164326243
• PubChem CID: 17832273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8919698
• LogD (pH = 7.4): -1.0476512
• Log P: 1.315429
• Molar Refractivity: 58.3992 cm^3
• Polarizability: 22.84019 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%