3-{4-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 412705
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: N1(C(=O)CN(C(=O)C(CCSC)O)CC1)c1cc(C#N)ccc1
• Canonical SMILES: CSCCC(C(=O)N1CCN(C(=O)C1)c1cccc(c1)C#N)O
• InChI: InChI=1S/C16H19N3O3S/c1-23-8-5-14(20)16(22)18-6-7-19(15(21)11-18)13-4-2-3-12(9-13)10-17/h2-4,9,14,20H,5-8,11H2,1H3
• InChIKey: HURRNFUOVMBPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 3-{4-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 3-{4-[2-hydroxy-4-(methylthio)butanoyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.138547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28093088
• LogD (pH = 7.4): 0.2809301
• Log P: 0.2809309
• 摩尔折射率: 88.7745 cm^3
• 极化性: 34.122 Å^3
• 极化表面积: 84.64 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: 1.03
• LOG S: -2.78
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 5