2-[4-(3-hydroxypropanoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 826711
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(C(=O)CN(C(=O)CCO)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: OCCC(=O)N1CC(=O)N(CC1C)c1ccccc1C#N
• InChI: InChI=1S/C15H17N3O3/c1-11-9-18(13-5-3-2-4-12(13)8-16)15(21)10-17(11)14(20)6-7-19/h2-5,11,19H,6-7,9-10H2,1H3
• InChIKey: MEKIDAXKAGJRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxypropanoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(3-hydroxypropanoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(3-hydroxypropanoyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.142591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28567398
• LogD (pH = 7.4): -0.28567398
• Log P: -0.28567398
• 摩尔折射率: 76.3101 cm^3
• 极化性: 29.225086 Å^3
• 极化表面积: 84.64 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.83
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 3