4-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[2-(methylsulfanyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 673178
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)Nc3c(SC)cccc3)CC2)CC1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H23N3O3S2/c1-23-15-5-3-2-4-14(15)17-16(20)19-9-7-18(8-10-19)13-6-11-24(21,22)12-13/h2-5,13H,6-12H2,1H3,(H,17,20)
• InChIKey: KCOPZVAXBJSQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[2-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[2-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(1,1-dioxidotetrahydro-3-thienyl)-N-[2-(methylthio)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.448011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42112026
• LogD (pH = 7.4): 0.57776743
• Log P: 0.5801831
• 摩尔折射率: 98.7511 cm^3
• 极化性: 38.391426 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.16
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3