4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one

• ChemBase编号: 606389
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(CC(=O)N2CCSCC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2S/c23-18(21-7-9-25-10-8-21)13-17-19(24)20-5-6-22(17)16-11-14-3-1-2-4-15(14)12-16/h1-4,16-17H,5-13H2,(H,20,24)
• InChIKey: OOHWGEUBLUMRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66792244
• LogD (pH = 7.4): 0.77223444
• Log P: 0.9546718
• 摩尔折射率: 100.675 cm^3
• 极化性: 38.934334 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.27
• LOG S: -1.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3