3-{2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one

• ChemBase ID: 864594
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C23H30N4O4/c1-2-31-21-6-4-3-5-19(21)25-10-12-26(13-11-25)22(28)15-20-23(29)24-8-9-27(20)16-18-7-14-30-17-18/h3-7,14,17,20H,2,8-13,15-16H2,1H3,(H,24,29)
• InChIKey: NOBKSIXISYHLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one
• Synonyms: 3-{2-[4-(2-ethoxyphenyl)-1-piperazinyl]-2-oxoethyl}-4-(3-furylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.609529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73094016
• LogD (pH = 7.4): 1.2690116
• Log P: 1.2828182
• Molar Refractivity: 117.8539 cm^3
• Polarizability: 45.049755 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -1.62
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 5