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

• ChemBase编号: 529942
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: S(=O)(=O)(CCN1CCN(Cc2cc(sc2)C(=O)C)CC1)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C14H22N2O3S2/c1-12(17)14-9-13(11-20-14)10-16-5-3-15(4-6-16)7-8-21(2,18)19/h9,11H,3-8,10H2,1-2H3
• InChIKey: YZMGMAGQIPOMTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29318967
• LogD (pH = 7.4): -0.09130626
• Log P: -0.08801641
• 摩尔折射率: 86.0109 cm^3
• 极化性: 33.99538 Å^3
• 极化表面积: 57.69 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: 5
• 质子供体: 0
• Log P: -0.91
• LOG S: 0.17
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6