N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 737594
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C21H29N5O3/c1-4-25-11-9-22-19(25)15-24(2)20(27)13-17-21(28)23-10-12-26(17)14-16-7-5-6-8-18(16)29-3/h5-9,11,17H,4,10,12-15H2,1-3H3,(H,23,28)
• InChIKey: GZGBTZMKCGCOHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91888833
• LogD (pH = 7.4): 0.26957926
• Log P: 0.30717856
• 摩尔折射率: 110.583 cm^3
• 极化性: 42.65431 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -0.61
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6