1-[(4-fluoro-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 15712
• Molecular Formular: C14H19ClFNO3
• Molecular Mass: 303.7569632
• Monoisotopic Mass: 303.10374937
• SMILES: C1C(CCN(C1)Cc1ccc(c(c1)OC)F)C(=O)O.Cl
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C(=O)O.Cl
• InChI: InChI=1S/C14H18FNO3.ClH/c1-19-13-8-10(2-3-12(13)15)9-16-6-4-11(5-7-16)14(17)18;/h2-3,8,11H,4-7,9H2,1H3,(H,17,18);1H
• InChIKey: CCIZYHIQAQHCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluoro-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(4-fluoro-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(4-Fluoro-3-methoxybenzyl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800741
• PubChem SID: 160979019
• PubChem CID: 45075027

CALCULATED PROPERTIES

• Acid pKa: 3.422694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7556871
• LogD (pH = 7.4): -0.80541676
• Log P: -0.7552095
• Molar Refractivity: 69.6622 cm^3
• Polarizability: 26.748999 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