N-[4-(furan-2-yl)phenyl]-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 517049
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: n1(c(CN2CC(C(=O)Nc3ccc(c4occc4)cc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccn1c1cccnc1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H26N4O2/c31-26(28-22-11-9-20(10-12-22)25-8-4-16-32-25)21-5-2-14-29(18-21)19-24-7-3-15-30(24)23-6-1-13-27-17-23/h1,3-4,6-13,15-17,21H,2,5,14,18-19H2,(H,28,31)
• InChIKey: IHUAIJGQLQFRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89841455
• LogD (pH = 7.4): 2.7442524
• Log P: 3.949282
• Molar Refractivity: 136.106 cm^3
• Polarizability: 49.750153 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.82
• LOG S: -5.62
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6