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

• ChemBase编号: 828034
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: c1(n(c(cn1)CN1CC(=O)N(c2cc(OC)ccc2)CC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cnc(n1CC(C)C)S(=O)(=O)C
• InChI: InChI=1S/C20H28N4O4S/c1-15(2)12-24-17(11-21-20(24)29(4,26)27)13-22-8-9-23(19(25)14-22)16-6-5-7-18(10-16)28-3/h5-7,10-11,15H,8-9,12-14H2,1-4H3
• InChIKey: IDPHRXCNEVGQAX-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)piperazin-2-one
• IUPAC传统名: 4-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.519339
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.154862
• LogD (pH = 7.4): 1.1558539
• Log P: 1.1558665
• 摩尔折射率: 111.5228 cm^3
• 极化性: 43.769955 Å^3
• 极化表面积: 84.74 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: 7
• 质子供体: 0
• Log P: 3.13
• LOG S: -0.8
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4