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

• ChemBase编号: 547564
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(scc(c1)CN1CCN(c2ccncc2)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H19N3OS/c1-13(20)16-10-14(12-21-16)11-18-6-8-19(9-7-18)15-2-4-17-5-3-15/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: HIVXLOFXUXVDDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14898518
• LogD (pH = 7.4): 1.0445088
• Log P: 1.9057388
• 摩尔折射率: 86.2851 cm^3
• 极化性: 32.56379 Å^3
• 极化表面积: 36.44 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: 1.35
• LOG S: -1.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4