3-butyl-1-methyl-4-(2-phenoxyethanesulfonyl)piperazin-2-one

• ChemBase编号: 674636
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)C)CCCC)CCOc1ccccc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1S(=O)(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H26N2O4S/c1-3-4-10-16-17(20)18(2)11-12-19(16)24(21,22)14-13-23-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3
• InChIKey: ZFEMRJZRGXGRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-(2-phenoxyethanesulfonyl)piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-(2-phenoxyethanesulfonyl)piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(2-phenoxyethyl)sulfonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.663761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6356332
• LogD (pH = 7.4): 1.6356333
• Log P: 1.6356333
• 摩尔折射率: 92.4874 cm^3
• 极化性: 37.08116 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.15
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7