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

• ChemBase编号: 355982
• 分子式: C20H28FN3O2S
• 平均质量: 393.5186232
• 单一同位素质量: 393.18862637
• SMILES: c1(n(c(cn1)CN1C(c2ccc(cc2)F)CCCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H28FN3O2S/c1-15(2)13-24-18(12-22-20(24)27(3,25)26)14-23-11-5-4-6-19(23)16-7-9-17(21)10-8-16/h7-10,12,15,19H,4-6,11,13-14H2,1-3H3
• InChIKey: IKPPBVSYASWTQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3235831
• LogD (pH = 7.4): 3.4835465
• Log P: 3.4860196
• 摩尔折射率: 106.192 cm^3
• 极化性: 41.5288 Å^3
• 极化表面积: 55.2 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: 4.13
• LOG S: -2.71
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4