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

• ChemBase编号: 854613
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)CC1CCCCC1
• InChI: InChI=1S/C17H29N3O2S/c21-16(19-8-10-23-11-9-19)12-15-17(22)18-6-7-20(15)13-14-4-2-1-3-5-14/h14-15H,1-13H2,(H,18,22)
• InChIKey: SSJGHPDRJHJNDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.218381
• LogD (pH = 7.4): 0.48489457
• Log P: 0.9561652
• 摩尔折射率: 94.0726 cm^3
• 极化性: 36.867874 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: 3.02
• LOG S: -1.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4