4-[(6-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)methyl]morpholine

• ChemBase ID: 693221
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(c2ncc(CN3CCOCC3)cc2)CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCN(CC1)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C22H30N4O2/c1-19(15-21-3-2-12-28-21)17-24-6-8-26(9-7-24)22-5-4-20(16-23-22)18-25-10-13-27-14-11-25/h2-5,12,15-16H,6-11,13-14,17-18H2,1H3/b19-15+
• InChIKey: PMIOQCILFKQTKB-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(6-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)methyl]morpholine
• Synonyms: 4-[(6-{4-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13226604
• LogD (pH = 7.4): 2.4573228
• Log P: 2.6660874
• Molar Refractivity: 113.9146 cm^3
• Polarizability: 43.08756 Å^3
• Polar Surface Area: 44.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.92
• Polar Surface Area: 44.98 Å^2
• Rotatable Bonds: 6