1-[3-(1H-indol-3-yl)propanoyl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 219355
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)NC(CCc2ccccc2)C)CCC1
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H33N3O2/c1-20(13-14-21-8-3-2-4-9-21)29-27(32)23-10-7-17-30(19-23)26(31)16-15-22-18-28-25-12-6-5-11-24(22)25/h2-6,8-9,11-12,18,20,23,28H,7,10,13-17,19H2,1H3,(H,29,32)
• InChIKey: QDNHCZWKKOXVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-indol-3-yl)propanoyl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[3-(1H-indol-3-yl)propanoyl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide

Database IDs

• PubChem SID: 164275265
• PubChem CID: 16409262

CALCULATED PROPERTIES

• Acid pKa: 15.660516
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.314762
• LogD (pH = 7.4): 4.314764
• Log P: 4.314764
• Molar Refractivity: 128.0029 cm^3
• Polarizability: 50.78967 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds