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

• ChemBase ID: 689919
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(Cc3cocc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cocc1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N3O2/c29-25(19-8-11-28(12-9-19)16-18-10-13-30-17-18)26-22-6-3-5-20(14-22)24-15-21-4-1-2-7-23(21)27-24/h1-7,10,13-15,17,19,27H,8-9,11-12,16H2,(H,26,29)
• InChIKey: SNQAEAOGNJVGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810944
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5443538
• LogD (pH = 7.4): 3.3177078
• Log P: 4.228289
• Molar Refractivity: 119.8735 cm^3
• Polarizability: 47.893375 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.27
• LOG S: -5.4
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 5