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

• ChemBase编号: 443602
• 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)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1C(=O)CSC1=O)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O5S/c1-3-28-19(26)21(11-16-8-5-4-7-15(16)2)9-6-10-22(14-21)17(24)12-23-18(25)13-29-20(23)27/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: NECOIFDMVGRTMW-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]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.13443
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.443833
• LogD (pH = 7.4): 2.443833
• Log P: 2.443833
• 摩尔折射率: 110.1203 cm^3
• 极化性: 42.832035 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.09
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5