4-(3,4-dimethoxybenzoyl)piperidine hydrochloride

• ChemBase ID: 241300
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: c1(C(=O)C2CCNCC2)cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-17-12-4-3-11(9-13(12)18-2)14(16)10-5-7-15-8-6-10;/h3-4,9-10,15H,5-8H2,1-2H3;1H
• InChIKey: KAZSCTNFLLYEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxybenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(3,4-dimethoxybenzoyl)piperidine hydrochloride
• Synonyms: 4-(3,4-dimethoxybenzoyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD22565870
• PubChem SID: 164297210
• PubChem CID: 19811875

CALCULATED PROPERTIES

• Acid pKa: 16.643162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9029291
• LogD (pH = 7.4): -1.2481489
• Log P: 1.3191286
• Molar Refractivity: 69.8188 cm^3
• Polarizability: 27.262714 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.091

Product Information

• Purity: 95%