1-phenyl-5-(piperidin-1-yl)pentan-1-one hydrochloride

• ChemBase ID: 76758
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: N1(CCCCC(=O)c2ccccc2)CCCCC1.Cl
• Canonical SMILES: O=C(c1ccccc1)CCCCN1CCCCC1.Cl
• InChI: InChI=1S/C16H23NO.ClH/c18-16(15-9-3-1-4-10-15)11-5-8-14-17-12-6-2-7-13-17;/h1,3-4,9-10H,2,5-8,11-14H2;1H
• InChIKey: UAPANCXPXOYQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(piperidin-1-yl)pentan-1-one hydrochloride
• IUPAC Traditional name: 1-phenyl-5-(piperidin-1-yl)pentan-1-one hydrochloride
• Synonyms: 1-Phenyl-5-(piperidin-1-yl)pentan-1-one hydrochloride

Database IDs

• MDL Number: MFCD01419146
• PubChem SID: 162041661
• PubChem CID: 44118587

CALCULATED PROPERTIES

• Acid pKa: 16.977093
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.04884144
• LogD (pH = 7.4): 1.6484327
• Log P: 3.2430005
• Molar Refractivity: 76.0872 cm^3
• Polarizability: 29.624056 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant