2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide

• ChemBase ID: 336065
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCCc1ccccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c1-31-23-14-6-5-12-21(23)13-8-17-28-18-16-27-25(30)22(28)19-24(29)26-15-7-11-20-9-3-2-4-10-20/h2-6,8-10,12-14,22H,7,11,15-19H2,1H3,(H,26,29)(H,27,30)/b13-8+
• InChIKey: DHDQVUCVCGTWOJ-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 2
• Log P: 4.01
• LOG S: -3.54
• Polar Surface Area: 70.67 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.950542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4345992
• LogD (pH = 7.4): 2.8813896
• Log P: 2.8914676
• Molar Refractivity: 123.4338 cm^3
• Polarizability: 47.590366 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10