6-{1-[(2E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 629655
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: C(=O)(/C(=C/c1occc1)/c1ccccc1)N1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: O=C(/C(=C/c1ccco1)/c1ccccc1)N1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C23H23N3O3/c1-16-24-21(14-22(27)25-16)18-9-5-11-26(15-18)23(28)20(13-19-10-6-12-29-19)17-7-3-2-4-8-17/h2-4,6-8,10,12-14,18H,5,9,11,15H2,1H3,(H,24,25,27)/b20-13+
• InChIKey: CFESQHVHITXFDK-DEDYPNTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(2E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-{1-[(2E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]piperidin-3-yl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 6-{1-[(2E)-3-(2-furyl)-2-phenylprop-2-enoyl]piperidin-3-yl}-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1797304
• LogD (pH = 7.4): 2.1748405
• Log P: 2.179805
• Molar Refractivity: 112.1209 cm^3
• Polarizability: 42.07222 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.79
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4