4-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3,3-dimethylpiperazin-2-one

• ChemBase编号: 659052
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: c1(n(c(cn1)CN1C(C(=O)NCC1)(C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: O=C1NCCN(C1(C)C)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C20H28N4O3S/c1-20(2)18(25)21-11-13-23(20)15-17-14-22-19(28(3,26)27)24(17)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13,15H2,1-3H3,(H,21,25)
• InChIKey: PBYCKQIGGCGXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one
• 别名: 3,3-dimethyl-4-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.566233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6445141
• LogD (pH = 7.4): 1.6468036
• Log P: 1.6468332
• 摩尔折射率: 109.8169 cm^3
• 极化性: 43.01026 Å^3
• 极化表面积: 84.3 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: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -1.49
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6