2-{1-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 713553
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc(c(c(c1)OCC)OCC)Cl
• Canonical SMILES: CCOc1cc(CN2CCNC(=O)C2CC(=O)NC)cc(c1OCC)Cl
• InChI: InChI=1S/C18H26ClN3O4/c1-4-25-15-9-12(8-13(19)17(15)26-5-2)11-22-7-6-21-18(24)14(22)10-16(23)20-3/h8-9,14H,4-7,10-11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: FLVNDGYNWNCAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(3-chloro-4,5-diethoxybenzyl)-3-oxopiperazin-2-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.953792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8308794
• LogD (pH = 7.4): 0.981529
• Log P: 0.98383826
• 摩尔折射率: 99.9118 cm^3
• 极化性: 38.941162 Å^3
• 极化表面积: 79.9 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: 2.17
• LOG S: -3.85
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8