1-(1H-indole-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 259124
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(C(=O)N2CC(C(=O)O)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N2O3/c18-14(17-7-3-4-10(9-17)15(19)20)12-8-16-13-6-2-1-5-11(12)13/h1-2,5-6,8,10,16H,3-4,7,9H2,(H,19,20)
• InChIKey: AJIUVKRDNSSKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-indole-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1H-indol-3-ylcarbonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09931916
• PubChem SID: 164315034
• PubChem CID: 24693503

CALCULATED PROPERTIES

• Acid pKa: 4.3452187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41666922
• LogD (pH = 7.4): -1.3306011
• Log P: 1.5990183
• Molar Refractivity: 74.2442 cm^3
• Polarizability: 29.200472 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%