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

• ChemBase ID: 500954
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: n1(c(CN2CCC(C(=O)Nc3cc(c4occc4)ccc3)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccn1c1ccccn1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C26H26N4O2/c31-26(28-22-7-3-6-21(18-22)24-9-5-17-32-24)20-11-15-29(16-12-20)19-23-8-4-14-30(23)25-10-1-2-13-27-25/h1-10,13-14,17-18,20H,11-12,15-16,19H2,(H,28,31)
• InChIKey: PXJVBGYASAAJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6060828
• LogD (pH = 7.4): 3.3753994
• Log P: 4.387832
• Molar Refractivity: 136.5735 cm^3
• Polarizability: 49.0588 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: 4.02
• LOG S: -5.86
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6