ethyl 4-[(2-chlorophenyl)methyl]-1-(3-fluorobenzenesulfonyl)piperidine-4-carboxylate

• ChemBase编号: 402227
• 分子式: C21H23ClFNO4S
• 平均质量: 439.9280232
• 单一同位素质量: 439.10203512
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cccc(c1)F)Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClFNO4S/c1-2-28-20(25)21(15-16-6-3-4-9-19(16)22)10-12-24(13-11-21)29(26,27)18-8-5-7-17(23)14-18/h3-9,14H,2,10-13,15H2,1H3
• InChIKey: ZRBJGZBZSHXSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(3-fluorobenzenesulfonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(3-fluorobenzenesulfonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(3-fluorophenyl)sulfonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.483575
• LogD (pH = 7.4): 4.483575
• Log P: 4.483575
• 摩尔折射率: 110.1271 cm^3
• 极化性: 43.40787 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.02
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4