4-(4-methoxybenzoyl)piperidine hydrochloride

• ChemBase ID: 76472
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: N1CCC(CC1)C(=O)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-16-12-4-2-10(3-5-12)13(15)11-6-8-14-9-7-11;/h2-5,11,14H,6-9H2,1H3;1H
• InChIKey: BBDTWYQCXXFKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxybenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-methoxybenzoyl)piperidine hydrochloride
• Synonyms: (4-Methoxyphenyl)(piperidin-4-yl)methanone hydrochloride; 4-(4-Methoxybenzoyl)piperidine hydrochloride; (4-methoxyphenyl)(4-piperidyl)methanone hydrochloride; (4-methoxyphenyl)(piperidin-4-yl)methanone hydrochloride

Database IDs

• CAS Number: 25519-82-8
• MDL Number: MFCD00114817
• PubChem SID: 162041376
• PubChem CID: 2740587

CALCULATED PROPERTIES

• Acid pKa: 16.77713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7452579
• LogD (pH = 7.4): -1.0904777
• Log P: 1.4768
• Molar Refractivity: 63.3556 cm^3
• Polarizability: 24.742847 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-254°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 95+%; 96%; 97%