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

• ChemBase编号: 515042
• 分子式: C21H26N2O6S
• 平均质量: 434.50594
• 单一同位素质量: 434.15115756
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN1C(=O)CSC1=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O6S/c1-3-29-19(26)21(12-15-4-6-16(28-2)7-5-15)8-10-22(11-9-21)17(24)13-23-18(25)14-30-20(23)27/h4-7H,3,8-14H2,1-2H3
• InChIKey: LILWNNPSFLYFHF-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-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.144478
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.616833
• LogD (pH = 7.4): 1.616833
• Log P: 1.616833
• 摩尔折射率: 111.6963 cm^3
• 极化性: 43.616528 Å^3
• 极化表面积: 93.22 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.21
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5