N-ethyl-2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 757475
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)scc2c1CCCC2
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H25N3O2S/c1-2-18-15(21)11-19-7-9-20(10-8-19)17(22)16-14-6-4-3-5-13(14)12-23-16/h12H,2-11H2,1H3,(H,18,21)
• InChIKey: XNYIMJQLBYKWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-[4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.101797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5548608
• LogD (pH = 7.4): 1.7322159
• Log P: 1.7350181
• 摩尔折射率: 92.9041 cm^3
• 极化性: 35.065536 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4