ethyl 1-(4-acetylbenzenesulfonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 749019
• 分子式: C24H29NO5S
• 平均质量: 443.55576
• 单一同位素质量: 443.17664403
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C24H29NO5S/c1-4-30-23(27)24(16-21-9-6-5-8-18(21)2)14-7-15-25(17-24)31(28,29)22-12-10-20(11-13-22)19(3)26/h5-6,8-13H,4,7,14-17H2,1-3H3
• InChIKey: PHHNHTVYNNNZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-acetylbenzenesulfonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-acetylbenzenesulfonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(4-acetylphenyl)sulfonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.675612
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9638047
• LogD (pH = 7.4): 3.9638047
• Log P: 3.9638047
• 摩尔折射率: 120.3959 cm^3
• 极化性: 47.311974 Å^3
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.5
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 5