2-(4-methylpiperidin-1-yl)-2-phenylacetic acid hydrochloride

• ChemBase ID: 14919
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C(N1CCC(CC1)C)(c1ccccc1)C(=O)O.Cl
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1)C(=O)O.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11-7-9-15(10-8-11)13(14(16)17)12-5-3-2-4-6-12;/h2-6,11,13H,7-10H2,1H3,(H,16,17);1H
• InChIKey: BPMVLWWUPAGSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)-2-phenylacetic acid hydrochloride
• IUPAC Traditional name: (4-methylpiperidin-1-yl)(phenyl)acetic acid hydrochloride
• Synonyms: (4-Methyl-piperidin-1-yl)-phenyl-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD06801087
• PubChem SID: 160978226
• PubChem CID: 16192951

CALCULATED PROPERTIES

• Acid pKa: 1.7678366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.011520593
• LogD (pH = 7.4): 0.01091141
• Log P: 0.011547654
• Molar Refractivity: 67.1212 cm^3
• Polarizability: 26.36295 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false