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

• ChemBase编号: 632633
• 分子式: C19H24FN3O3S
• 平均质量: 393.4755632
• 单一同位素质量: 393.15224086
• SMILES: c1(n(c(cn1)CN1CC(C(=O)C)CCC1)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CC(=O)C1CCCN(C1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C19H24FN3O3S/c1-14(24)15-7-5-9-22(11-15)13-17-10-21-19(27(2,25)26)23(17)12-16-6-3-4-8-18(16)20/h3-4,6,8,10,15H,5,7,9,11-13H2,1-2H3
• InChIKey: DMKBAAWODDQRBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.71411
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.765811
• LogD (pH = 7.4): 1.8884169
• Log P: 1.890227
• 摩尔折射率: 102.4146 cm^3
• 极化性: 39.80475 Å^3
• 极化表面积: 72.27 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: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.29
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5