2-{4-[(5-chlorothiophen-2-yl)methyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 707276
• 分子式: C17H16ClN3OS
• 平均质量: 345.84644
• 单一同位素质量: 345.07026083
• SMILES: N1(C(=O)CN(C(C1)C)Cc1sc(cc1)Cl)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H16ClN3OS/c1-12-9-21(15-5-3-2-4-13(15)8-19)17(22)11-20(12)10-14-6-7-16(18)23-14/h2-7,12H,9-11H2,1H3
• InChIKey: ZQHNZSFTGQXXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chlorothiophen-2-yl)methyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[(5-chlorothiophen-2-yl)methyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(5-chloro-2-thienyl)methyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.490019
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3545165
• LogD (pH = 7.4): 3.4733164
• Log P: 3.4750621
• 摩尔折射率: 91.1045 cm^3
• 极化性: 35.387444 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.62
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3