4-(2,4-dimethylbenzoyl)piperidine hydrochloride

• ChemBase ID: 256286
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: c1(C(=O)C2CCNCC2)c(cc(cc1)C)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C14H19NO.ClH/c1-10-3-4-13(11(2)9-10)14(16)12-5-7-15-8-6-12;/h3-4,9,12,15H,5-8H2,1-2H3;1H
• InChIKey: GESHBXUPAIRJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylbenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2,4-dimethylbenzoyl)piperidine hydrochloride
• Synonyms: (2,4-dimethylphenyl)(piperidin-4-yl)methanone hydrochloride

Database IDs

• MDL Number: MFCD10686838
• PubChem SID: 164312196
• PubChem CID: 43810626

CALCULATED PROPERTIES

• Acid pKa: 16.842424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56074375
• LogD (pH = 7.4): 0.09403648
• Log P: 2.661314
• Molar Refractivity: 66.9748 cm^3
• Polarizability: 25.773296 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.191

Product Information

• Purity: 95%