methyl 4-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 461280
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CN(Cc2cc(sc2)C(=O)OC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H22N2O3S/c1-13-6-14(2)8-16(7-13)21-5-4-20(11-18(21)22)10-15-9-17(25-12-15)19(23)24-3/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: IKPIRRWBBIPOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 17.532278
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3203206
• LogD (pH = 7.4): 3.4605544
• Log P: 3.46267
• 摩尔折射率: 99.1071 cm^3
• 极化性: 37.75579 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.13
• LOG S: -4.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5