N-{1-[4-(2-ethylphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 391095
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C21H27N3O2S/c1-4-16-8-5-6-9-17(16)23-11-13-24(14-12-23)20(26)21(2,3)22-19(25)18-10-7-15-27-18/h5-10,15H,4,11-14H2,1-3H3,(H,22,25)
• InChIKey: DNFIHIBKJRFZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2-ethylphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[4-(2-ethylphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{2-[4-(2-ethylphenyl)piperazin-1-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.32464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.771835
• LogD (pH = 7.4): 3.776536
• Log P: 3.7765963
• 摩尔折射率: 110.0212 cm^3
• 极化性: 41.38724 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5