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

• ChemBase编号: 737423
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCc1nccn1CC
• InChI: InChI=1S/C21H29N5O4/c1-4-25-9-7-22-19(25)13-24-20(27)12-17-21(28)23-8-10-26(17)14-15-5-6-16(29-2)11-18(15)30-3/h5-7,9,11,17H,4,8,10,12-14H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: FWSSQYQTONOIKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1032715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.019721
• LogD (pH = 7.4): -0.099499494
• Log P: -0.07416878
• 摩尔折射率: 112.1495 cm^3
• 极化性: 43.351746 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.2
• LOG S: -0.96
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6