N-[3-(1H-indol-2-yl)phenyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase ID: 470322
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CC)CCC2)ccc1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-2-22(27)26-12-6-9-18(15-26)23(28)24-19-10-5-8-16(13-19)21-14-17-7-3-4-11-20(17)25-21/h3-5,7-8,10-11,13-14,18,25H,2,6,9,12,15H2,1H3,(H,24,28)
• InChIKey: ITOHSSNCUZARCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-propanoylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-propanoylpiperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-propionyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.446908
• LogD (pH = 7.4): 3.446908
• Log P: 3.4469082
• Molar Refractivity: 111.4916 cm^3
• Polarizability: 44.781452 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: 3.61
• LOG S: -5.82
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3