1-[(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15691
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: Cl.c1cc(c(cc1)CN1CC(CCC1)C(=O)O)OC
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)C(=O)O.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-18-13-7-3-2-5-11(13)9-15-8-4-6-12(10-15)14(16)17;/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,16,17);1H
• InChIKey: QFAVIZWLUSMRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(2-Methoxybenzyl)piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800909
• PubChem SID: 160978998
• PubChem CID: 45075008

CALCULATED PROPERTIES

• Acid pKa: 3.4891388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7448654
• LogD (pH = 7.4): -0.7525175
• Log P: -0.7427858
• Molar Refractivity: 69.2918 cm^3
• Polarizability: 27.043373 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