2-[1-(2-phenylethyl)piperidin-4-yl]acetic acid hydrochloride

• ChemBase ID: 62296
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: N1(CCc2ccccc2)CCC(CC(=O)O)CC1.Cl
• Canonical SMILES: OC(=O)CC1CCN(CC1)CCc1ccccc1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c17-15(18)12-14-7-10-16(11-8-14)9-6-13-4-2-1-3-5-13;/h1-5,14H,6-12H2,(H,17,18);1H
• InChIKey: ARIVJKDVMHMHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylethyl)piperidin-4-yl]acetic acid hydrochloride
• IUPAC Traditional name: [1-(2-phenylethyl)piperidin-4-yl]acetic acid hydrochloride
• Synonyms: (1-Phenethyl-piperidin-4-yl)-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD21605895
• PubChem SID: 162028035
• PubChem CID: 71298644

CALCULATED PROPERTIES

• Acid pKa: 4.2660003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2840828
• LogD (pH = 7.4): -0.26745585
• Log P: -0.26573956
• Molar Refractivity: 72.3127 cm^3
• Polarizability: 28.132927 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false