3-methyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 575898
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C13H22N4O3S/c1-10(2)7-16-5-6-17(11(3)13(16)18)21(19,20)12-8-15(4)9-14-12/h8-11H,5-7H2,1-4H3
• InChIKey: AHVILGNSDWBFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-(1-methylimidazol-4-ylsulfonyl)-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• Log P: 0.07
• LOG S: -2.86
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 80.1436 cm^3
• 极化性: 31.329208 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.174921
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4854916
• LogD (pH = 7.4): 0.4862183
• Log P: 0.4862276