N-[(4-fluorophenyl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 346523
• Molecular Formular: C24H28FN3O3
• Molecular Mass: 425.4958232
• Monoisotopic Mass: 425.21146999
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H28FN3O3/c1-27(17-18-9-11-20(25)12-10-18)23(29)16-21-24(30)26-13-15-28(21)14-5-7-19-6-3-4-8-22(19)31-2/h3-12,21H,13-17H2,1-2H3,(H,26,30)/b7-5+
• InChIKey: KOLZVIPWBNUJNZ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-(4-fluorobenzyl)-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.601091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.017201
• LogD (pH = 7.4): 2.5126476
• Log P: 2.5246158
• Molar Refractivity: 119.1909 cm^3
• Polarizability: 45.400562 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -3.08
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7