3-butyl-4-(4-methanesulfonylbenzoyl)-1-methylpiperazin-2-one

• ChemBase编号: 516414
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-4-5-6-15-17(21)18(2)11-12-19(15)16(20)13-7-9-14(10-8-13)24(3,22)23/h7-10,15H,4-6,11-12H2,1-3H3
• InChIKey: GFFDRAUQCOYHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(4-methanesulfonylbenzoyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(4-methanesulfonylbenzoyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-1-methyl-4-[4-(methylsulfonyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.987669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0388386
• LogD (pH = 7.4): 1.0388386
• Log P: 1.0388386
• 摩尔折射率: 92.8845 cm^3
• 极化性: 36.233997 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.24
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5