1-{4-[4-(thian-4-yl)piperazine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 539830
• 分子式: C16H22N2O2S2
• 平均质量: 338.48808
• 单一同位素质量: 338.11226995
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H22N2O2S2/c1-12(19)15-10-13(11-22-15)16(20)18-6-4-17(5-7-18)14-2-8-21-9-3-14/h10-11,14H,2-9H2,1H3
• InChIKey: MKGNJXSLOFLVAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763478
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08400703
• LogD (pH = 7.4): 1.3356769
• Log P: 1.4415469
• 摩尔折射率: 92.7257 cm^3
• 极化性: 35.302326 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3