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

• ChemBase编号: 559758
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: N1(C(CC(=O)N2CCSCC2)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H29N3O2S/c28-23(26-13-15-30-16-14-26)17-22-24(29)25-11-12-27(22)18-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21-22H,11-18H2,(H,25,29)
• InChIKey: GRKOQGZYMJQALI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3729638
• LogD (pH = 7.4): 2.0058193
• Log P: 2.353793
• 摩尔折射率: 122.2618 cm^3
• 极化性: 47.49239 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.91
• LOG S: -2.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6