2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 667338
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cnccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCc1cccnc1
• InChI: InChI=1S/C21H26N4O4/c1-28-18-6-5-15(10-19(18)29-2)14-25-9-8-23-21(27)17(25)11-20(26)24-13-16-4-3-7-22-12-16/h3-7,10,12,17H,8-9,11,13-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: KJRLIKSNAQNNDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.547415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39496472
• LogD (pH = 7.4): 0.16046326
• Log P: 0.17297834
• 摩尔折射率: 108.0655 cm^3
• 极化性: 42.01915 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 0.98
• LOG S: -0.97
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6