2-(3,5-dimethylpiperidine-1-carbonyl)benzoic acid

• ChemBase ID: 231938
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)c2c(C(=O)O)cccc2)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H19NO3/c1-10-7-11(2)9-16(8-10)14(17)12-5-3-4-6-13(12)15(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
• InChIKey: PIPRLUZPYBYBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylpiperidine-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(3,5-dimethylpiperidine-1-carbonyl)benzoic acid
• Synonyms: 2-(3,5-Dimethyl-piperidine-1-carbonyl)-benzoic acid

Database IDs

• MDL Number: MFCD02690064
• PubChem SID: 164287848
• PubChem CID: 3744048

CALCULATED PROPERTIES

• Acid pKa: 3.6568143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66826725
• LogD (pH = 7.4): -0.8133599
• Log P: 2.5091329
• Molar Refractivity: 73.2712 cm^3
• Polarizability: 27.659048 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.846

Product Information

• Purity: 95%