1-(but-2-ynoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 508923
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)C#CC)CCC2)ccc1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N3O2/c1-2-7-23(28)27-13-6-10-19(16-27)24(29)25-20-11-5-9-17(14-20)22-15-18-8-3-4-12-21(18)26-22/h3-5,8-9,11-12,14-15,19,26H,6,10,13,16H2,1H3,(H,25,29)
• InChIKey: GHTWDTJNXITDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-2-ynoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(but-2-ynoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-butynoyl)-N-[3-(1H-indol-2-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760904
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9881177
• LogD (pH = 7.4): 3.9881177
• Log P: 3.988118
• Molar Refractivity: 115.5058 cm^3
• Polarizability: 45.521294 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.93
• LOG S: -7.14
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4