1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid

• ChemBase ID: 30781
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C(C(=O)O)CCCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCCCC1C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-18-12-7-5-11(6-8-12)10-15-9-3-2-4-13(15)14(16)17/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)
• InChIKey: VHKOUIFYHWLPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
• Synonyms: 1-(4-Methoxy-benzyl)-piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD05174512
• PubChem SID: 160994088
• PubChem CID: 5042246

CALCULATED PROPERTIES

• Acid pKa: 1.3561203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4328871
• LogD (pH = 7.4): -0.43582597
• Log P: -0.43291712
• Molar Refractivity: 69.0358 cm^3
• Polarizability: 27.043129 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