1-butyl-4-[2-oxo-1-phenyl-2-(thiomorpholin-4-yl)ethyl]piperazine-2,3-dione

• ChemBase编号: 446673
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCSCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCSCC1)c1ccccc1
• InChI: InChI=1S/C20H27N3O3S/c1-2-3-9-21-10-11-23(20(26)19(21)25)17(16-7-5-4-6-8-16)18(24)22-12-14-27-15-13-22/h4-8,17H,2-3,9-15H2,1H3
• InChIKey: YEEFZEUBOIBOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-oxo-1-phenyl-2-(thiomorpholin-4-yl)ethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-oxo-1-phenyl-2-(thiomorpholin-4-yl)ethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-(2-oxo-1-phenyl-2-thiomorpholin-4-ylethyl)piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5854225
• LogD (pH = 7.4): 1.5854225
• Log P: 1.5854225
• 摩尔折射率: 106.9926 cm^3
• 极化性: 41.351093 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -4.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6