2-(1-benzylpiperidin-4-yl)acetic acid hydrochloride

• ChemBase ID: 55299
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: N1(CCC(CC1)CC(=O)O)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)CC1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c16-14(17)10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13;/h1-5,12H,6-11H2,(H,16,17);1H
• InChIKey: GBHAAUKHXCERKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpiperidin-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: (1-benzylpiperidin-4-yl)acetic acid hydrochloride
• Synonyms: (1-Benzylpiperidin-4-yl)acetic acid hydrochloride

Database IDs

• CAS Number: 130927-83-2
• MDL Number: MFCD13250102
• PubChem SID: 162060062
• PubChem CID: 14012844

CALCULATED PROPERTIES

• Acid pKa: 4.2129717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.569209
• LogD (pH = 7.4): -0.5575297
• Log P: -0.5541222
• Molar Refractivity: 67.5577 cm^3
• Polarizability: 26.364883 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