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

• ChemBase编号: 600401
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CC)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-21(5-2)18(23)13-16-19(24)20-11-12-22(16)14-15-9-7-8-10-17(15)25-6-3/h7-10,16H,4-6,11-14H2,1-3H3,(H,20,24)
• InChIKey: CMVKNTWSUBHSSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51476467
• LogD (pH = 7.4): 1.101777
• Log P: 1.1179489
• 摩尔折射率: 98.2891 cm^3
• 极化性: 38.158184 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -0.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4