1-(2-phenylethyl)piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 34147
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: N1(CCc2ccccc2)CCCC(C1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)CCc1ccccc1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c16-14(17)13-7-4-9-15(11-13)10-8-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7-11H2,(H,16,17);1H
• InChIKey: XKAKVBAGKSYUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(2-phenylethyl)piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(2-Phenylethyl)piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD07365348
• PubChem SID: 160997454
• PubChem CID: 17118507

CALCULATED PROPERTIES

• Acid pKa: 3.823325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30496925
• LogD (pH = 7.4): -0.29908618
• Log P: -0.2983016
• Molar Refractivity: 67.5836 cm^3
• Polarizability: 26.290115 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false