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

• ChemBase ID: 859579
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(C(=O)CCC=C)CC2)ccc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O2/c1-2-3-11-24(29)28-14-12-18(13-15-28)25(30)26-21-9-6-8-19(16-21)23-17-20-7-4-5-10-22(20)27-23/h2,4-10,16-18,27H,1,3,11-15H2,(H,26,30)
• InChIKey: LTDPJBLUCPYVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8761497
• LogD (pH = 7.4): 3.87615
• Log P: 3.8761501
• Molar Refractivity: 120.8917 cm^3
• Polarizability: 48.24166 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -6.42
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6