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

• ChemBase编号: 391152
• 分子式: C22H26FNO5S
• 平均质量: 435.5089432
• 单一同位素质量: 435.15157216
• SMILES: S(=O)(=O)(c1c(F)cccc1)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccccc1F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26FNO5S/c1-3-29-21(25)22(16-17-8-10-18(28-2)11-9-17)12-14-24(15-13-22)30(26,27)20-7-5-4-6-19(20)23/h4-11H,3,12-16H2,1-2H3
• InChIKey: MJQLROFUOHKLNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.721859
• LogD (pH = 7.4): 3.721859
• Log P: 3.721859
• 摩尔折射率: 111.7855 cm^3
• 极化性: 44.03597 Å^3
• 极化表面积: 72.91 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: 4.07
• LOG S: -2.97
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4