2-methyl-5-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 625489
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(=O)cc([nH]c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1[nH]cc(c(=O)c1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-13-11-17(26)16(12-21-13)19(27)24-9-7-14(8-10-24)18-22-23-20(28)25(18)15-5-3-2-4-6-15/h2-6,11-12,14H,7-10H2,1H3,(H,21,26)(H,23,28)
• InChIKey: ZUUBCYIMBDVBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 2-methyl-5-{[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.630917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3216794
• LogD (pH = 7.4): 1.3193566
• Log P: 1.3217094
• 摩尔折射率: 104.7035 cm^3
• 极化性: 38.94784 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -1.05
• LOG S: -2.38
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3