N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 851354
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)CC2N(CC(C)C)CCNC2=O)cccc1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1ccccc1n1ccnc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)14-25-10-8-23-21(28)19(25)12-20(27)24-13-17-6-4-5-7-18(17)26-11-9-22-16(26)3/h4-7,9,11,15,19H,8,10,12-14H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: WTGZWZDHZXBDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.261277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7757839
• LogD (pH = 7.4): 0.6554334
• Log P: 1.1120526
• Molar Refractivity: 118.8167 cm^3
• Polarizability: 42.646107 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.76
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7