3,3-dimethyl-4-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 544510
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(C(=O)NCC1)(C)C)CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1(C)C)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H30N4O3S/c1-16(2)29(27,28)20-23-14-18(15-24-13-11-22-19(26)21(24,3)4)25(20)12-10-17-8-6-5-7-9-17/h5-9,14,16H,10-13,15H2,1-4H3,(H,22,26)
• InChIKey: CXFMDPXSALPYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 3,3-dimethyl-4-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.378058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2775993
• LogD (pH = 7.4): 2.279995
• Log P: 2.280026
• 摩尔折射率: 114.2173 cm^3
• 极化性: 44.84703 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: 3.11
• LOG S: -1.68
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6