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

• ChemBase编号: 352419
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(n(c(cn1)CN1CC(=O)N(CC1)c1ccccc1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O3S/c1-15(2)12-23-17(11-20-19(23)27(3,25)26)13-21-9-10-22(18(24)14-21)16-7-5-4-6-8-16/h4-8,11,15H,9-10,12-14H2,1-3H3
• InChIKey: VUJWVGSDIUUNTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.524267
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3123184
• LogD (pH = 7.4): 1.3135225
• Log P: 1.3135378
• 摩尔折射率: 105.0596 cm^3
• 极化性: 41.235348 Å^3
• 极化表面积: 75.51 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: 3.12
• LOG S: -1.04
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4