ethyl 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 589720
• 分子式: C21H26N2O5S
• 平均质量: 418.50654
• 单一同位素质量: 418.15624294
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C21H26N2O5S/c1-2-28-19(26)21(9-8-16-6-4-3-5-7-16)10-12-22(13-11-21)17(24)14-23-18(25)15-29-20(23)27/h3-7H,2,8-15H2,1H3
• InChIKey: IXYSEFILTHYPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.144482
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2190728
• LogD (pH = 7.4): 2.2190728
• Log P: 2.2190728
• 摩尔折射率: 109.8341 cm^3
• 极化性: 42.90688 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.9
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6