N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 422986
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C23H33N5O3/c1-6-27-11-9-24-21(27)15-26(4)22(29)13-19-23(30)25-10-12-28(19)14-18-7-8-20(31-5)17(3)16(18)2/h7-9,11,19H,6,10,12-15H2,1-5H3,(H,25,30)
• InChIKey: BVIQKESPMVNLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• 极化性: 46.17959 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.912844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33543235
• LogD (pH = 7.4): 1.2529393
• Log P: 1.3340213
• 摩尔折射率: 120.6654 cm^3

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -1.11