1-(4-{[4-(thian-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 439567
• 分子式: C16H24N2OS2
• 平均质量: 324.50456
• 单一同位素质量: 324.1330054
• SMILES: c1(scc(c1)CN1CCN(C2CCSCC2)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H24N2OS2/c1-13(19)16-10-14(12-21-16)11-17-4-6-18(7-5-17)15-2-8-20-9-3-15/h10,12,15H,2-9,11H2,1H3
• InChIKey: QTMUQNOPPPOGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(thian-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(thian-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41716465
• LogD (pH = 7.4): 1.3506434
• Log P: 2.0849514
• 摩尔折射率: 92.3966 cm^3
• 极化性: 35.79822 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 1.05
• LOG S: -1.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4