1-(3-methoxybenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 311947
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-19-12-4-2-3-11(9-12)13(16)15-7-5-10(6-8-15)14(17)18/h2-4,9-10H,5-8H2,1H3,(H,17,18)
• InChIKey: TZQZLEXNQVSXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxybenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-methoxybenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 353465-22-2
• MDL Number: MFCD02070234

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53318584
• LogD (pH = 7.4): -2.0840094
• Log P: 1.1866776
• Molar Refractivity: 69.7749 cm^3
• Polarizability: 26.556767 Å^3
• Polar Surface Area: 66.84 Å^2