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

• ChemBase编号: 388081
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(c[nH]1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C20H27N5O3/c1-14-12-23-18(24-14)7-8-21-19(26)11-16-20(27)22-9-10-25(16)13-15-5-3-4-6-17(15)28-2/h3-6,12,16H,7-11,13H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: MAXYQAKOWCUATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.742875
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6371098
• LogD (pH = 7.4): -0.18674414
• Log P: -0.12859863
• 摩尔折射率: 105.3319 cm^3
• 极化性: 40.82301 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -1.5
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7