4-(2,3-dihydro-1H-indol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 280053
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: C(=O)(N1CCC(C2c3c(NC2)cccc3)CC1)N
• Canonical SMILES: NC(=O)N1CCC(CC1)C1CNc2c1cccc2
• InChI: InChI=1S/C14H19N3O/c15-14(18)17-7-5-10(6-8-17)12-9-16-13-4-2-1-3-11(12)13/h1-4,10,12,16H,5-9H2,(H2,15,18)
• InChIKey: KJIJMTHCUDMFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(2,3-dihydro-1H-indol-3-yl)piperidine-1-carboxamide
• Synonyms: 4-(2,3-dihydro-1H-indol-3-yl)piperidine-1-carboxamide

Database IDs

• MDL Number: MFCD08691409
• PubChem SID: 180665584
• PubChem CID: 16228669

CALCULATED PROPERTIES

• Acid pKa: 16.102139
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6857293
• LogD (pH = 7.4): 0.7184914
• Log P: 0.71892554
• Molar Refractivity: 72.6554 cm^3
• Polarizability: 27.00749 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.177

Product Information

• Purity: 95%