1-acetyl-3-[3-(pyridin-3-yl)propyl]piperidine-3-carboxylic acid

• ChemBase ID: 62169
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C1(C(=O)O)(CN(C(=O)C)CCC1)CCCc1cnccc1
• Canonical SMILES: CC(=O)N1CCCC(C1)(CCCc1cccnc1)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-13(19)18-10-4-8-16(12-18,15(20)21)7-2-5-14-6-3-9-17-11-14/h3,6,9,11H,2,4-5,7-8,10,12H2,1H3,(H,20,21)
• InChIKey: LXCJDHDMHDBZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-3-[3-(pyridin-3-yl)propyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-acetyl-3-[3-(pyridin-3-yl)propyl]piperidine-3-carboxylic acid
• Synonyms: 1-Acetyl-3-(3-pyridin-3-yl-propyl)-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21605812
• PubChem SID: 162027908
• PubChem CID: 66509247

CALCULATED PROPERTIES

• Acid pKa: 4.237732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22451003
• LogD (pH = 7.4): -1.2755895
• Log P: 0.38724875
• Molar Refractivity: 78.7293 cm^3
• Polarizability: 30.61908 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false