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

• ChemBase编号: 769431
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6615505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0619143
• LogD (pH = 7.4): 0.17717098
• Log P: 0.21487266
• 摩尔折射率: 110.2778 cm^3
• 极化性: 42.65919 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.55
• LOG S: -2.22
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6