6-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 827902
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C18H22N4O2/c1-14(11-16-3-2-10-24-16)13-21-6-8-22(9-7-21)17-5-4-15(12-20-17)18(19)23/h2-5,10-12H,6-9,13H2,1H3,(H2,19,23)/b14-11+
• InChIKey: IBYGOLSSHLGOSP-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3144624
• LogD (pH = 7.4): 1.6586391
• Log P: 1.7938313
• Molar Refractivity: 95.3758 cm^3
• Polarizability: 35.22802 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.01
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5