1-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-3-methylpiperidine

• ChemBase编号: 554402
• 分子式: C18H24FN3O2S
• 平均质量: 365.4654632
• 单一同位素质量: 365.15732624
• SMILES: c1(n(c(cn1)CN1CC(CCC1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CC1CCCN(C1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C18H24FN3O2S/c1-14-6-5-9-21(11-14)13-16-10-20-18(25(2,23)24)22(16)12-15-7-3-4-8-17(15)19/h3-4,7-8,10,14H,5-6,9,11-13H2,1-2H3
• InChIKey: MZLRMZODFPQYAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.078254
• LogD (pH = 7.4): 2.536425
• Log P: 2.5469222
• 摩尔折射率: 97.2492 cm^3
• 极化性: 37.860973 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -1.51
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4