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

• ChemBase编号: 347971
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1OC)OC)CC
• InChI: InChI=1S/C19H29N3O4/c1-5-21(6-2)18(23)12-16-19(24)20-9-10-22(16)13-14-7-8-15(25-3)11-17(14)26-4/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: NVURQMGHYPBGPX-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,N-diethylacetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-diethylacetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 13.907161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18669008
• LogD (pH = 7.4): 0.5947436
• Log P: 0.6034696
• 摩尔折射率: 100.0037 cm^3
• 极化性: 38.84836 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.02
• LOG S: -3.18
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8