1-(3,5-dimethoxybenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 257875
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1cc(cc(c1)OC)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C15H19NO5/c1-20-12-7-11(8-13(9-12)21-2)14(17)16-5-3-10(4-6-16)15(18)19/h7-10H,3-6H2,1-2H3,(H,18,19)
• InChIKey: YWSVCSZFMLIHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxybenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethoxybenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3,5-dimethoxybenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 352340-66-0
• MDL Number: MFCD01241167
• PubChem SID: 164313785
• PubChem CID: 754899

CALCULATED PROPERTIES

• Acid pKa: 3.4846315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9775126
• LogD (pH = 7.4): -2.3509345
• Log P: 1.0290064
• Molar Refractivity: 76.2381 cm^3
• Polarizability: 29.10406 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.396

Product Information

• Purity: 95%