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

• ChemBase ID: 30782
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(Cc2c(OC)cccc2)C(C(=O)O)CCCC1
• Canonical SMILES: COc1ccccc1CN1CCCCC1C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-18-13-8-3-2-6-11(13)10-15-9-5-4-7-12(15)14(16)17/h2-3,6,8,12H,4-5,7,9-10H2,1H3,(H,16,17)
• InChIKey: QGAXUFYVQFXXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05174514
• PubChem SID: 160994089
• PubChem CID: 3929628

CALCULATED PROPERTIES

• Acid pKa: 1.5632259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4317217
• LogD (pH = 7.4): -0.43653572
• Log P: -0.43176928
• Molar Refractivity: 69.0358 cm^3
• Polarizability: 27.04337 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