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

• ChemBase编号: 590496
• 分子式: C18H15ClN4O2
• 平均质量: 354.7903
• 单一同位素质量: 354.08835342
• SMILES: N1(C(=O)c2cc(Cl)cnc2)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C18H15ClN4O2/c1-12-10-23(16-4-2-13(7-20)3-5-16)17(24)11-22(12)18(25)14-6-15(19)9-21-8-14/h2-6,8-9,12H,10-11H2,1H3
• InChIKey: NXAAPFZPSJDVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-chloropyridine-3-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(5-chloropyridine-3-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{4-[(5-chloro-3-pyridinyl)carbonyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.278264
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5350316
• LogD (pH = 7.4): 1.535107
• Log P: 1.5351081
• 摩尔折射率: 93.2269 cm^3
• 极化性: 35.29373 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: 1.42
• LOG S: -3.27
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2