2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 494398
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1ccncc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1ccncc1
• InChI: InChI=1S/C22H26N4O3/c1-29-20-7-3-2-5-18(20)6-4-13-26-14-12-24-22(28)19(26)15-21(27)25-16-17-8-10-23-11-9-17/h2-11,19H,12-16H2,1H3,(H,24,28)(H,25,27)/b6-4+
• InChIKey: VCISRVUWCPMTQT-GQCTYLIASA-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-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-(4-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37555212
• LogD (pH = 7.4): 0.9289192
• Log P: 0.9405653
• Molar Refractivity: 111.9209 cm^3
• Polarizability: 43.00185 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