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

• ChemBase ID: 90941
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(CCC(CC1)C(=O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-18-13-4-2-11(3-5-13)10-15-8-6-12(7-9-15)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
• InChIKey: ZSAWCFNPIWERET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-(4-Methoxybenzyl)piperidine-4-carboxylic acid 97%

Database IDs

• MDL Number: MFCD03371460
• PubChem SID: 162077645
• PubChem CID: 3923589

CALCULATED PROPERTIES

• Acid pKa: 3.9109414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90633553
• LogD (pH = 7.4): -0.9079516
• Log P: -0.90039486
• Molar Refractivity: 69.4458 cm^3
• Polarizability: 27.043133 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true