ethyl 4-(2-phenylethyl)-1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 616113
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(=O)CSc2ncccn2)CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C22H27N3O3S/c1-2-28-20(27)22(10-9-18-7-4-3-5-8-18)11-15-25(16-12-22)19(26)17-29-21-23-13-6-14-24-21/h3-8,13-14H,2,9-12,15-17H2,1H3
• InChIKey: HDAHCEHQRLNGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-[(2-pyrimidinylthio)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.732882
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3185015
• LogD (pH = 7.4): 3.318565
• Log P: 3.3185658
• 摩尔折射率: 114.9726 cm^3
• 极化性: 44.559013 Å^3
• 极化表面积: 72.39 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: 2.64
• LOG S: -4.62
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7