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

• ChemBase编号: 504414
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(scc(c1)CN1CCN(Cc2cc(ccc2)C)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H24N2O2S/c1-15-4-3-5-16(10-15)12-20-6-8-21(9-7-20)13-17-11-18(24-14-17)19(22)23-2/h3-5,10-11,14H,6-9,12-13H2,1-2H3
• InChIKey: XWZINIWFIYQSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4623369
• LogD (pH = 7.4): 3.2249646
• Log P: 3.916015
• 摩尔折射率: 99.2198 cm^3
• 极化性: 38.14619 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6