ethyl 1-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 398089
• 分子式: C20H26FN3O4S
• 平均质量: 423.5015432
• 单一同位素质量: 423.16280555
• SMILES: c1(n(c(cn1)CN1CCC(C(=O)OCC)CC1)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C20H26FN3O4S/c1-3-28-19(25)15-8-10-23(11-9-15)14-17-12-22-20(29(2,26)27)24(17)13-16-6-4-5-7-18(16)21/h4-7,12,15H,3,8-11,13-14H2,1-2H3
• InChIKey: RTIQKGZQPKYLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8159819
• LogD (pH = 7.4): 1.9061168
• Log P: 1.907396
• 摩尔折射率: 108.5352 cm^3
• 极化性: 42.364777 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.52
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5