ethyl 4-(2-phenoxyethyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 763372
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: N1(C(=O)CSc2ccncc2)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C23H28N2O4S/c1-2-28-22(27)23(12-17-29-19-6-4-3-5-7-19)10-15-25(16-11-23)21(26)18-30-20-8-13-24-14-9-20/h3-9,13-14H,2,10-12,15-18H2,1H3
• InChIKey: NIXBXALJTHWYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-[(4-pyridinylthio)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.847734
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.56278
• LogD (pH = 7.4): 2.6632292
• Log P: 2.6647182
• 摩尔折射率: 117.698 cm^3
• 极化性: 46.09576 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.73
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8