3-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)sulfonyl]-N-methylbenzamide

• ChemBase编号: 640742
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)C)CCCC)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1S(=O)(=O)c1cccc(c1)C(=O)NC
• InChI: InChI=1S/C17H25N3O4S/c1-4-5-9-15-17(22)19(3)10-11-20(15)25(23,24)14-8-6-7-13(12-14)16(21)18-2/h6-8,12,15H,4-5,9-11H2,1-3H3,(H,18,21)
• InChIKey: MUSVLLZXLWIHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)sulfonyl]-N-methylbenzamide
• IUPAC传统名: 3-(2-butyl-4-methyl-3-oxopiperazin-1-ylsulfonyl)-N-methylbenzamide
• 别名: 3-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)sulfonyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.9113455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0282367
• LogD (pH = 7.4): 1.0282367
• Log P: 1.028237
• 摩尔折射率: 95.9355 cm^3
• 极化性: 37.385704 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5