N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-2-oxopentanoyl)piperidine-3-carboxamide

• ChemBase ID: 317024
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)C(=O)CC(C)C)CCC2)ccc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H29N3O3/c1-17(2)13-24(30)26(32)29-12-6-9-20(16-29)25(31)27-21-10-5-8-18(14-21)23-15-19-7-3-4-11-22(19)28-23/h3-5,7-8,10-11,14-15,17,20,28H,6,9,12-13,16H2,1-2H3,(H,27,31)
• InChIKey: ZQPYJCUELILNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-2-oxopentanoyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-2-oxopentanoyl)piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-2-oxopentanoyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.760919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4677157
• LogD (pH = 7.4): 4.4677153
• Log P: 4.4677157
• Molar Refractivity: 125.9872 cm^3
• Polarizability: 50.350887 Å^3
• Polar Surface Area: 82.27 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 4.76
• LOG S: -7.05
• Polar Surface Area: 82.27 Å^2