{1-[(4-methylphenyl)methyl]piperidin-4-yl}methanol hydrochloride

• ChemBase ID: 55307
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: N1(Cc2ccc(cc2)C)CCC(CC1)CO.Cl
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(cc1)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-12-2-4-13(5-3-12)10-15-8-6-14(11-16)7-9-15;/h2-5,14,16H,6-11H2,1H3;1H
• InChIKey: ANLISXCFQDNODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methylphenyl)methyl]piperidin-4-yl}methanol hydrochloride
• IUPAC Traditional name: {1-[(4-methylphenyl)methyl]piperidin-4-yl}methanol hydrochloride
• Synonyms: [1-(4-Methylbenzyl)piperidin-4-yl]methanol hydrochloride

Database IDs

• MDL Number: MFCD13248788
• PubChem SID: 162060070
• PubChem CID: 56773543

CALCULATED PROPERTIES

• Acid pKa: 15.467189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9896905
• LogD (pH = 7.4): 0.6078612
• Log P: 2.2067244
• Molar Refractivity: 68.1842 cm^3
• Polarizability: 26.421041 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false