1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15697
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: Cl.c1(cc(c(cc1C)CN1CC(CCC1)C(=O)O)C)OC
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)C(=O)O.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-11-8-15(20-3)12(2)7-14(11)10-17-6-4-5-13(9-17)16(18)19;/h7-8,13H,4-6,9-10H2,1-3H3,(H,18,19);1H
• InChIKey: DHPPXOGBTSLHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(4-Methoxy-2,5-dimethylbenzyl)piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800915
• PubChem SID: 160979004
• PubChem CID: 45075014

CALCULATED PROPERTIES

• Acid pKa: 3.5527263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2792382
• LogD (pH = 7.4): 0.27959782
• Log P: 0.28189936
• Molar Refractivity: 79.3742 cm^3
• Polarizability: 30.570501 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false