1-{[4-(propan-2-yl)phenyl]methyl}piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15688
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: Cl.c1(ccc(cc1)CN1CC(CCC1)C(=O)O)C(C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccc(cc1)C(C)C.Cl
• InChI: InChI=1S/C16H23NO2.ClH/c1-12(2)14-7-5-13(6-8-14)10-17-9-3-4-15(11-17)16(18)19;/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19);1H
• InChIKey: SJOVAWIQZZQPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)phenyl]methyl}piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(4-isopropylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(4-Isopropylbenzyl)piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800870
• PubChem SID: 160978995
• PubChem CID: 45075005

CALCULATED PROPERTIES

• Acid pKa: 3.620544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65439796
• LogD (pH = 7.4): 0.6561015
• Log P: 0.6578138
• Molar Refractivity: 77.0194 cm^3
• Polarizability: 29.971416 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