3-methyl-1-(2-methylpropyl)-4-(5-methylthiophene-3-carbonyl)piperazin-2-one

• ChemBase编号: 686583
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C(=O)c2cc(sc2)C)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1csc(c1)C)C
• InChI: InChI=1S/C15H22N2O2S/c1-10(2)8-16-5-6-17(12(4)14(16)18)15(19)13-7-11(3)20-9-13/h7,9-10,12H,5-6,8H2,1-4H3
• InChIKey: JVOJXSSRMUQDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-(5-methylthiophene-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-(5-methylthiophene-3-carbonyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[(5-methyl-3-thienyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625925
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4574764
• LogD (pH = 7.4): 2.4574764
• Log P: 2.4574764
• 摩尔折射率: 81.0612 cm^3
• 极化性: 30.666023 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3