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

• ChemBase编号: 488044
• 分子式: C20H29FN4O2S
• 平均质量: 408.5332632
• 单一同位素质量: 408.19952541
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCN(CC1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C20H29FN4O2S/c1-4-23-9-11-24(12-10-23)15-18-13-22-20(28(26,27)16(2)3)25(18)14-17-7-5-6-8-19(17)21/h5-8,13,16H,4,9-12,14-15H2,1-3H3
• InChIKey: BZAJGXRDDNRKAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3493873
• LogD (pH = 7.4): 2.5270038
• Log P: 2.6132722
• 摩尔折射率: 110.4357 cm^3
• 极化性: 43.06182 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.33
• LOG S: -0.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5