4-(4-ethoxybenzoyl)piperidine hydrochloride

• ChemBase ID: 34532
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C1NCCC(C1)C(=O)c1ccc(cc1)OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-2-17-13-5-3-11(4-6-13)14(16)12-7-9-15-10-8-12;/h3-6,12,15H,2,7-10H2,1H3;1H
• InChIKey: QVHUEJBPMHFMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxybenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-ethoxybenzoyl)piperidine hydrochloride
• Synonyms: (4-Ethoxyphenyl)(piperidin-4-yl)methanone hydrochloride

Database IDs

• MDL Number: MFCD08059667
• PubChem SID: 160997839
• PubChem CID: 17118511

CALCULATED PROPERTIES

• Acid pKa: 16.773996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3884499
• LogD (pH = 7.4): -0.7336697
• Log P: 1.8336079
• Molar Refractivity: 68.1042 cm^3
• Polarizability: 26.585909 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false