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

• ChemBase编号: 595602
• 分子式: C22H28N2O5S
• 平均质量: 432.53312
• 单一同位素质量: 432.17189301
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C22H28N2O5S/c1-2-29-20(27)22(10-6-9-17-7-4-3-5-8-17)11-13-23(14-12-22)18(25)15-24-19(26)16-30-21(24)28/h3-5,7-8H,2,6,9-16H2,1H3
• InChIKey: SUOWQTVPFPZZOF-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-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]-4-(3-phenylpropyl)-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): 2.6636415
• LogD (pH = 7.4): 2.6636415
• Log P: 2.6636415
• 摩尔折射率: 114.4351 cm^3
• 极化性: 44.66761 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.63
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7