methyl 4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 484675
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(scc(c1)CN1CCN(C(=O)c2cc(OC)ccc2)CC1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1csc(c1)C(=O)OC
• InChI: InChI=1S/C19H22N2O4S/c1-24-16-5-3-4-15(11-16)18(22)21-8-6-20(7-9-21)12-14-10-17(26-13-14)19(23)25-2/h3-5,10-11,13H,6-9,12H2,1-2H3
• InChIKey: MBRJTGGNTBRHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1834378
• LogD (pH = 7.4): 2.5927527
• Log P: 2.601518
• 摩尔折射率: 100.9709 cm^3
• 极化性: 38.405315 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.66
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6