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

• ChemBase ID: 671120
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCCn1nccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCCn1cccn1
• InChI: InChI=1S/C22H29N5O3/c1-30-20-9-3-2-7-18(20)8-4-13-26-16-12-24-22(29)19(26)17-21(28)23-10-5-14-27-15-6-11-25-27/h2-4,6-9,11,15,19H,5,10,12-14,16-17H2,1H3,(H,23,28)(H,24,29)/b8-4+
• InChIKey: CIBYGNSICNZTIZ-XBXARRHUSA-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-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[3-(pyrazol-1-yl)propyl]acetamide
• Synonyms: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.851113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26630068
• LogD (pH = 7.4): 0.7132249
• Log P: 0.7233053
• Molar Refractivity: 127.323 cm^3
• Polarizability: 44.401028 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.28
• LOG S: -2.61
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 9