3-(piperidine-4-carbonyl)-1H-indole

• ChemBase ID: 180433
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: [nH]1cc(c2ccccc12)C(=O)C1CCNCC1
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C14H16N2O/c17-14(10-5-7-15-8-6-10)12-9-16-13-4-2-1-3-11(12)13/h1-4,9-10,15-16H,5-8H2
• InChIKey: CKXVQPZQTVVCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-4-carbonyl)-1H-indole
• IUPAC Traditional name: 3-(piperidine-4-carbonyl)-1H-indole
• Synonyms: 3-[(Piperidine-4-yl)carbonyl]-1H-indole

Database IDs

• CAS Number: 5275-02-5
• PubChem SID: 164236343
• PubChem CID: 21344

CALCULATED PROPERTIES

• Acid pKa: 13.327366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4888245
• LogD (pH = 7.4): -0.8340443
• Log P: 1.7332332
• Molar Refractivity: 67.9789 cm^3
• Polarizability: 27.48265 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true