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

• ChemBase编号: 527494
• 分子式: C21H30N4O4S
• 平均质量: 434.5523
• 单一同位素质量: 434.19877646
• SMILES: c1(n(c(cn1)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1cnc(n1CC(C)C)S(=O)(=O)C
• InChI: InChI=1S/C21H30N4O4S/c1-16(2)12-25-18(11-22-21(25)30(4,27)28)14-23-8-9-24(20(26)15-23)13-17-6-5-7-19(10-17)29-3/h5-7,10-11,16H,8-9,12-15H2,1-4H3
• InChIKey: SWZCEXHKWBHSJD-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-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2209176
• LogD (pH = 7.4): 1.2223628
• Log P: 1.2223812
• 摩尔折射率: 116.3578 cm^3
• 极化性: 45.614807 Å^3
• 极化表面积: 84.74 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: 0
• Log P: 2.73
• LOG S: -0.56
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5