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

• ChemBase编号: 745494
• 分子式: C15H21N3O2S2
• 平均质量: 339.47614
• 单一同位素质量: 339.10751893
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)Cc1cccs1
• InChI: InChI=1S/C15H21N3O2S2/c19-14(17-5-8-21-9-6-17)10-13-15(20)16-3-4-18(13)11-12-2-1-7-22-12/h1-2,7,13H,3-6,8-11H2,(H,16,20)
• InChIKey: HSTLMYONYKTZCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5244387
• LogD (pH = 7.4): 0.43206826
• Log P: 0.4792364
• 摩尔折射率: 89.8301 cm^3
• 极化性: 34.8205 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -0.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4