3-ethyl-4-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)piperazin-2-one

• ChemBase编号: 668744
• 分子式: C20H27FN4O3S
• 平均质量: 422.5167832
• 单一同位素质量: 422.17878996
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(C(=O)NCC1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C20H27FN4O3S/c1-4-18-19(26)22-9-10-24(18)13-16-11-23-20(29(27,28)14(2)3)25(16)12-15-7-5-6-8-17(15)21/h5-8,11,14,18H,4,9-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: KGBHRVZLIAUUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 3-ethyl-4-({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)piperazin-2-one
• 别名: 3-ethyl-4-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.837128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2217789
• LogD (pH = 7.4): 2.223796
• Log P: 2.2238233
• 摩尔折射率: 109.4894 cm^3
• 极化性: 42.790157 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 2.93
• LOG S: -0.93
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5