2-methyl-4-(2-methylpropyl)-N-[4-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 442162
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)Nc2ccc(SC)cc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H25N3O2S/c1-12(2)11-19-9-10-20(13(3)16(19)21)17(22)18-14-5-7-15(23-4)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H,18,22)
• InChIKey: JLQZIHPKFXPWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylpropyl)-N-[4-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-methyl-4-(2-methylpropyl)-N-[4-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 4-isobutyl-2-methyl-N-[4-(methylthio)phenyl]-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 96.1193 cm^3
• 极化性: 36.440815 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.378662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7129152
• LogD (pH = 7.4): 2.7129147
• Log P: 2.7129152

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.46