N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase ID: 389457
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C21H27N5O2S/c1-25-13-9-24-21(25)29-15-11-22-19(27)16-18-20(28)23-10-14-26(18)12-5-8-17-6-3-2-4-7-17/h2-9,13,18H,10-12,14-16H2,1H3,(H,22,27)(H,23,28)/b8-5+
• InChIKey: OGFLWNPZZLJSEA-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6797023
• LogD (pH = 7.4): 1.5271988
• Log P: 1.5511445
• Molar Refractivity: 117.3779 cm^3
• Polarizability: 44.869923 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -3.35
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9