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

• ChemBase编号: 441163
• 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)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CSc1ccncc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H28N2O4S/c1-3-29-22(27)23(16-18-4-6-19(28-2)7-5-18)10-14-25(15-11-23)21(26)17-30-20-8-12-24-13-9-20/h4-9,12-13H,3,10-11,14-17H2,1-2H3
• InChIKey: OLCXGTSCJKMXBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.8

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.84773
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6414394
• LogD (pH = 7.4): 2.741889
• Log P: 2.7433777
• 摩尔折射率: 118.0676 cm^3
• 极化性: 46.09306 Å^3
• 极化表面积: 68.73 Å^2