1-phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 75196
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: N1(CCC(=O)c2ccccc2)CCCCC1.Cl
• Canonical SMILES: O=C(c1ccccc1)CCN1CCCCC1.Cl
• InChI: InChI=1S/C14H19NO.ClH/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15;/h1,3-4,7-8H,2,5-6,9-12H2;1H
• InChIKey: XIROGEVVNHGHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 1-phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride
• Synonyms: 1-Phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride; 1-(3-Oxo-3-phenylpropyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD00035385
• PubChem SID: 162040114
• PubChem CID: 70171

CALCULATED PROPERTIES

• Acid pKa: 15.708169
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3247719
• LogD (pH = 7.4): 1.4340657
• Log P: 2.5097706
• Molar Refractivity: 66.7312 cm^3
• Polarizability: 25.931831 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true