5-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 700817
• 分子式: C18H15ClN4O2
• 平均质量: 354.7903
• 单一同位素质量: 354.08835342
• SMILES: N1(C(=O)CN(C(=O)c2cnc(C#N)cc2)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CC(=O)N(CC1C)c1ccccc1Cl
• InChI: InChI=1S/C18H15ClN4O2/c1-12-10-23(16-5-3-2-4-15(16)19)17(24)11-22(12)18(25)13-6-7-14(8-20)21-9-13/h2-7,9,12H,10-11H2,1H3
• InChIKey: RUAGMRNGJVWQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[4-(2-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.24858
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9209579
• LogD (pH = 7.4): 1.9209583
• Log P: 1.9209584
• 摩尔折射率: 92.8549 cm^3
• 极化性: 35.296024 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.08
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2