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

• ChemBase编号: 642821
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)CC
• InChI: InChI=1S/C19H29N3O4/c1-5-21(6-2)17(23)12-15-19(24)20-10-11-22(15)13-14-8-7-9-16(25-3)18(14)26-4/h7-9,15H,5-6,10-13H2,1-4H3,(H,20,24)
• InChIKey: LTYAAPIOGISMMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17225718
• LogD (pH = 7.4): 0.59427124
• Log P: 0.6034696
• 摩尔折射率: 100.0037 cm^3
• 极化性: 38.84987 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: 0.04
• LOG S: -3.19
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8