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

• ChemBase ID: 62307
• Molecular Formular: C13H24ClNO2
• Molecular Mass: 261.78816
• Monoisotopic Mass: 261.14955669
• SMILES: N1(CCC(CC(=O)O)CC1)C1CCCCC1.Cl
• Canonical SMILES: OC(=O)CC1CCN(CC1)C1CCCCC1.Cl
• InChI: InChI=1S/C13H23NO2.ClH/c15-13(16)10-11-6-8-14(9-7-11)12-4-2-1-3-5-12;/h11-12H,1-10H2,(H,15,16);1H
• InChIKey: NIZTUWPDLLQASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclohexylpiperidin-4-yl)acetic acid hydrochloride
• IUPAC Traditional name: (1-cyclohexylpiperidin-4-yl)acetic acid hydrochloride
• Synonyms: (1-Cyclohexyl-piperidin-4-yl)-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD16621913
• PubChem SID: 162028046
• PubChem CID: 71298648

CALCULATED PROPERTIES

• Acid pKa: 4.389552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5060902
• LogD (pH = 7.4): -0.48013481
• Log P: -0.48038697
• Molar Refractivity: 63.9593 cm^3
• Polarizability: 25.252401 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