2-(4-{[(2,4-dimethylphenyl)carbamoyl]carbonyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 331448
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(C(=O)N1CCN(CC(=O)NCC)CC1)Nc1c(cc(cc1)C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-19-16(23)12-21-7-9-22(10-8-21)18(25)17(24)20-15-6-5-13(2)11-14(15)3/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: CBQKFYFTZOERSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2,4-dimethylphenyl)carbamoyl]carbonyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{[(2,4-dimethylphenyl)carbamoyl]carbonyl}piperazin-1-yl)-N-ethylacetamide
• 别名: N-(2,4-dimethylphenyl)-2-{4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.56692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7789938
• LogD (pH = 7.4): 0.93403584
• Log P: 0.9364469
• 摩尔折射率: 98.0161 cm^3
• 极化性: 36.70285 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.79
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5