N-[(5-fluoro-1H-indol-2-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 315445
• Molecular Formular: C25H27FN4O3
• Molecular Mass: 450.5052832
• Monoisotopic Mass: 450.20671896
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C25H27FN4O3/c1-33-23-7-3-2-5-17(23)6-4-11-30-12-10-27-25(32)22(30)15-24(31)28-16-20-14-18-13-19(26)8-9-21(18)29-20/h2-9,13-14,22,29H,10-12,15-16H2,1H3,(H,27,32)(H,28,31)/b6-4+
• InChIKey: VOLXBTLJFDHCJB-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 48.752357 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.862093
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8212483
• LogD (pH = 7.4): 2.3080878
• Log P: 2.3197029
• Molar Refractivity: 125.2582 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: 3.75
• LOG S: -3.79