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

• ChemBase编号: 762836
• 分子式: C20H23ClN2O5S
• 平均质量: 438.92502
• 单一同位素质量: 438.10162053
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1C(=O)CSC1=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O5S/c1-2-28-18(26)20(10-14-5-3-6-15(21)9-14)7-4-8-22(13-20)16(24)11-23-17(25)12-29-19(23)27/h3,5-6,9H,2,4,7-8,10-13H2,1H3
• InChIKey: GNVKHSDXLYRLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-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): 2.5344565
• LogD (pH = 7.4): 2.5344565
• Log P: 2.5344565
• 摩尔折射率: 109.8839 cm^3
• 极化性: 42.99018 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: 3.07
• LOG S: -4.03
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5