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

• ChemBase ID: 677388
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CC=C)CCC2)ccc1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N3O2/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/h2-5,8-9,11-12,14-15,19,26H,1,6-7,10,13,16H2,(H,25,29)
• InChIKey: UNKYIVWXDVESTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5874887
• LogD (pH = 7.4): 3.5874887
• Log P: 3.587489
• Molar Refractivity: 116.1367 cm^3
• Polarizability: 46.394882 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.86
• LOG S: -6.03
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5