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

• ChemBase ID: 15696
• Molecular Formular: C14H19ClFNO3
• Molecular Mass: 303.7569632
• Monoisotopic Mass: 303.10374937
• SMILES: Cl.c1(c(cc(cc1)CN1CC(CCC1)C(=O)O)OC)F
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)C(=O)O.Cl
• InChI: InChI=1S/C14H18FNO3.ClH/c1-19-13-7-10(4-5-12(13)15)8-16-6-2-3-11(9-16)14(17)18;/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,17,18);1H
• InChIKey: WPGYBMJHIULIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800740
• PubChem SID: 160979003
• PubChem CID: 45075013

CALCULATED PROPERTIES

• Acid pKa: 3.0897775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59884036
• LogD (pH = 7.4): -0.6374913
• Log P: -0.59905726
• Molar Refractivity: 69.5082 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