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

• ChemBase编号: 829408
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)C)CCCC)c1ccc(C#N)cc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C16H21N3O3S/c1-3-4-5-15-16(20)18(2)10-11-19(15)23(21,22)14-8-6-13(12-17)7-9-14/h6-9,15H,3-5,10-11H2,1-2H3
• InChIKey: FPCHOVVSSWCKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.650095
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8100168
• LogD (pH = 7.4): 1.8100168
• Log P: 1.8100168
• 摩尔折射率: 87.682 cm^3
• 极化性: 34.517082 Å^3
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.12
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 4