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

• ChemBase ID: 30780
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C(C(=O)O)CCCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCCC1C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-18-12-6-4-5-11(9-12)10-15-8-3-2-7-13(15)14(16)17/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,16,17)
• InChIKey: FSNSOIRVTRIDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05174513
• PubChem SID: 160994087
• PubChem CID: 3297083

CALCULATED PROPERTIES

• Acid pKa: 1.5603068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.432247
• LogD (pH = 7.4): -0.43574426
• Log P: -0.43230563
• Molar Refractivity: 69.0358 cm^3
• Polarizability: 27.043161 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