3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one

• ChemBase编号: 674564
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)Cc1ccccn1
• InChI: InChI=1S/C16H22N4O2S/c21-15(19-7-9-23-10-8-19)11-14-16(22)18-5-6-20(14)12-13-3-1-2-4-17-13/h1-4,14H,5-12H2,(H,18,22)
• InChIKey: YOSAPURHIYBYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-(2-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.937724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74578434
• LogD (pH = 7.4): -0.57256764
• Log P: -0.5698455
• 摩尔折射率: 90.2611 cm^3
• 极化性: 35.24788 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.49
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4