2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 769431
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H29N5O3/c1-4-29-18-8-6-5-7-16(18)13-26-10-9-22-21(28)17(26)11-20(27)25(3)14-19-23-12-15(2)24-19/h5-8,12,17H,4,9-11,13-14H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: NJGZCEGYWDPYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• Synonyms: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6615505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0619143
• LogD (pH = 7.4): 0.17717098
• Log P: 0.21487266
• Molar Refractivity: 110.2778 cm^3
• Polarizability: 42.65919 Å^3
• Polar Surface Area: 90.56 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: 1.55
• LOG S: -2.22
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6