2,2-dimethyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one

• ChemBase编号: 540952
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: N1C(C(=O)N2CCN(c3ncccc3)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C16H22N4O2S/c1-16(2)15(22)18-12(11-23-16)14(21)20-9-7-19(8-10-20)13-5-3-4-6-17-13/h3-6,12H,7-11H2,1-2H3,(H,18,22)
• InChIKey: JTGAAUAKMPWNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]thiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.979021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.044384915
• LogD (pH = 7.4): 0.780604
• Log P: 0.82265615
• 摩尔折射率: 91.4349 cm^3
• 极化性: 34.877426 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.58
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2