2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 344965
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: COc1c(CN2CCN(CC2)CC(=O)N(C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C17H26ClN3O3/c1-19(2)16(22)12-21-7-5-20(6-8-21)11-13-9-14(18)10-15(23-3)17(13)24-4/h9-10H,5-8,11-12H2,1-4H3
• InChIKey: COXGMDMZZDESTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-N,N-dimethylacetamide
• 别名: 2-[4-(5-chloro-2,3-dimethoxybenzyl)-1-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13095187
• LogD (pH = 7.4): 1.0754728
• Log P: 1.1688571
• 摩尔折射率: 96.0822 cm^3
• 极化性: 37.35132 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: 0.12
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4