3-(3-fluorophenyl)-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 436779
• 分子式: C19H25FN4O3S
• 平均质量: 408.4902032
• 单一同位素质量: 408.1631399
• SMILES: c1(n(c(cn1)CN1C(C(=O)NCC1)c1cc(F)ccc1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCNC(=O)C1c1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN4O3S/c1-13(2)11-24-16(10-22-19(24)28(3,26)27)12-23-8-7-21-18(25)17(23)14-5-4-6-15(20)9-14/h4-6,9-10,13,17H,7-8,11-12H2,1-3H3,(H,21,25)
• InChIKey: ZOEBQDNQWOHFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.01171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5107517
• LogD (pH = 7.4): 1.5110301
• Log P: 1.5110346
• 摩尔折射率: 104.9596 cm^3
• 极化性: 40.95365 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 2.4
• LOG S: -0.88
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4