2-[4-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 483563
• 分子式: C20H29FN4O3S
• 平均质量: 424.5326632
• 单一同位素质量: 424.19444003
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCN(CC1)CCO)Cc1c(F)cccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C20H29FN4O3S/c1-16(2)29(27,28)20-22-13-18(15-24-9-7-23(8-10-24)11-12-26)25(20)14-17-5-3-4-6-19(17)21/h3-6,13,16,26H,7-12,14-15H2,1-2H3
• InChIKey: LFMADBSBCLBKPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.703869
• LogD (pH = 7.4): 1.5332234
• Log P: 1.5663624
• 摩尔折射率: 111.9794 cm^3
• 极化性: 43.708725 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -0.43
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7