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

• ChemBase ID: 437819
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1ncc[nH]1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C20H25N5O3/c1-28-17-7-3-2-5-15(17)6-4-11-25-12-10-23-20(27)16(25)13-19(26)24-14-18-21-8-9-22-18/h2-9,16H,10-14H2,1H3,(H,21,22)(H,23,27)(H,24,26)/b6-4+
• InChIKey: ABMVALFNBILMJA-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.504021
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9821812
• LogD (pH = 7.4): 0.077645615
• Log P: 0.112934135
• Molar Refractivity: 106.3596 cm^3
• Polarizability: 40.72839 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.47
• LOG S: -2.9
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 8