4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 710952
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: C(C(=O)N1CCN(c2ncccn2)CC1)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H30N6O3/c1-33-21-8-3-2-6-19(21)7-4-12-28-13-11-25-23(32)20(28)18-22(31)29-14-16-30(17-15-29)24-26-9-5-10-27-24/h2-10,20H,11-18H2,1H3,(H,25,32)/b7-4+
• InChIKey: MYTRZHGFSAXAQQ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731628
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.68639225
• LogD (pH = 7.4): 1.140652
• Log P: 1.1509562
• Molar Refractivity: 127.5208 cm^3
• Polarizability: 48.062492 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -2.64
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6