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

• ChemBase ID: 219282
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)NCCc2cc(c(cc2)O)O)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C25H29N3O4/c29-22-9-7-17(14-23(22)30)11-12-26-25(32)19-4-3-13-28(16-19)24(31)10-8-18-15-27-21-6-2-1-5-20(18)21/h1-2,5-7,9,14-15,19,27,29-30H,3-4,8,10-13,16H2,(H,26,32)
• InChIKey: UFJBQTDYBXBKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275192
• PubChem CID: 16409193

CALCULATED PROPERTIES

• Acid pKa: 9.2869005
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.846418
• LogD (pH = 7.4): 2.8409276
• Log P: 2.8464894
• Molar Refractivity: 122.9449 cm^3
• Polarizability: 48.27472 Å^3
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds