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

• ChemBase ID: 654241
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1cnccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H26N4O3/c1-29-20-9-3-2-7-18(20)8-5-12-26-13-11-24-22(28)19(26)14-21(27)25-16-17-6-4-10-23-15-17/h2-10,15,19H,11-14,16H2,1H3,(H,24,28)(H,25,27)/b8-5+
• InChIKey: GXMZNRPRGMZFEM-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4264242
• LogD (pH = 7.4): 0.92983466
• Log P: 0.9405653
• Molar Refractivity: 111.9209 cm^3
• Polarizability: 43.002106 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -2.05
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7