3-(4-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 638866
• 分子式: C16H22N2O3S2
• 平均质量: 354.48748
• 单一同位素质量: 354.10718457
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3sc(C#CCO)cc3)CC2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H22N2O3S2/c19-10-1-2-15-3-4-16(22-15)12-17-6-8-18(9-7-17)14-5-11-23(20,21)13-14/h3-4,14,19H,5-13H2
• InChIKey: GZCFDHNXWQGKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 3-(5-{[4-(1,1-dioxidotetrahydro-3-thienyl)piperazin-1-yl]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40979758
• LogD (pH = 7.4): 0.27202708
• Log P: 0.2936608
• 摩尔折射率: 90.3236 cm^3
• 极化性: 36.40246 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -0.43
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5