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

• ChemBase编号: 502208
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C19H29N3O4/c1-5-21(6-2)18(23)12-15-19(24)20-9-10-22(15)13-14-7-8-16(25-3)17(11-14)26-4/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: UFBKZAUSIVOBIX-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,N-diethylacetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-diethylacetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 13.91634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08509068
• LogD (pH = 7.4): 0.59106624
• Log P: 0.6034696
• 摩尔折射率: 100.0037 cm^3
• 极化性: 38.849636 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