N-[3-(1H-indol-2-yl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 318718
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)c3oc(cc3)OC)CCC2)ccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H25N3O4/c1-32-24-12-11-23(33-24)26(31)29-13-5-8-19(16-29)25(30)27-20-9-4-7-17(14-20)22-15-18-6-2-3-10-21(18)28-22/h2-4,6-7,9-12,14-15,19,28H,5,8,13,16H2,1H3,(H,27,30)
• InChIKey: GTWFKEQBUOLDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-(5-methoxy-2-furoyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5924132
• LogD (pH = 7.4): 3.592413
• Log P: 3.5924132
• Molar Refractivity: 125.6426 cm^3
• Polarizability: 49.81003 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.12
• LOG S: -7.21
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4