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

• ChemBase ID: 650957
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)c3cocc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cocc1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H23N3O3/c29-24(19-7-4-11-28(15-19)25(30)20-10-12-31-16-20)26-21-8-3-6-17(13-21)23-14-18-5-1-2-9-22(18)27-23/h1-3,5-6,8-10,12-14,16,19,27H,4,7,11,15H2,(H,26,29)
• InChIKey: OEHIBKRCVJPOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7407923
• LogD (pH = 7.4): 3.740792
• Log P: 3.7407923
• Molar Refractivity: 120.0486 cm^3
• Polarizability: 47.3014 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -6.63
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4