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

• ChemBase编号: 758986
• 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)Cc1ccc(cc1)C
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H22N2O3S/c1-14-3-5-15(6-4-14)11-21-8-7-20(12-18(21)22)10-16-9-17(25-13-16)19(23)24-2/h3-6,9,13H,7-8,10-12H2,1-2H3
• InChIKey: UZTPAKCRMOQSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 4-({4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}methyl)thiophene-2-carboxylate
• 别名: methyl 4-{[4-(4-methylbenzyl)-3-oxo-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): 2.8426018
• LogD (pH = 7.4): 3.0130925
• Log P: 3.0157633
• 摩尔折射率: 98.9009 cm^3
• 极化性: 37.84111 Å^3
• 极化表面积: 49.85 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: 2.62
• LOG S: -4.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6