2-(piperidin-4-yl)-1H-indole

• ChemBase ID: 265195
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c1([nH]c2c(c1)cccc2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C13H16N2/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2
• InChIKey: QUSRJRFKZHTCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-1H-indole
• IUPAC Traditional name: 2-(piperidin-4-yl)-1H-indole
• Synonyms: 2-(piperidin-4-yl)-1H-indole

Database IDs

• MDL Number: MFCD05207607
• PubChem SID: 164321105
• PubChem CID: 13360897

CALCULATED PROPERTIES

• Acid pKa: 16.28873
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.2060145
• LogD (pH = 7.4): -0.6054978
• Log P: 2.0191202
• Molar Refractivity: 62.52 cm^3
• Polarizability: 25.560602 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%