1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase ID: 450974
• Molecular Formular: C26H28N4O
• Molecular Mass: 412.52672
• Monoisotopic Mass: 412.22631154
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(CC1)C/C=C/c1occc1
• Canonical SMILES: c1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)C/C=C/c1ccco1)nccc2
• InChI: InChI=1S/C26H28N4O/c1-2-7-21(8-3-1)12-13-25-28-24-11-4-16-27-26(24)30(25)22-14-18-29(19-15-22)17-5-9-23-10-6-20-31-23/h1-11,16,20,22H,12-15,17-19H2/b9-5+
• InChIKey: GSPGYUMOJCREGS-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• Synonyms: 3-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-piperidinyl}-2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.995669
• LogD (pH = 7.4): 3.7596474
• Log P: 4.4563847
• Molar Refractivity: 124.1977 cm^3
• Polarizability: 47.988068 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.12
• LOG S: -6.01
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 7