4-methyl-2-oxo-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 670647
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-15-17(13-21)19(25)22-14-18(15)20(26)24-9-7-23(8-10-24)11-12-27-16-5-3-2-4-6-16/h2-6,14H,7-12H2,1H3,(H,22,25)
• InChIKey: NPZPTDOIJLNFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-2-oxo-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-2-oxo-5-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.2005935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64120096
• LogD (pH = 7.4): 0.12443956
• Log P: 0.1997465
• 摩尔折射率: 101.598 cm^3
• 极化性: 38.645924 Å^3
• 极化表面积: 85.67 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.57
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5