6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 355753
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2[nH]c(=O)ccc2)CCC1)c1ccccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-16-10-4-9-15(20-16)18(26)23-11-5-6-13(12-23)17-21-22-19(27)24(17)14-7-2-1-3-8-14/h1-4,7-10,13H,5-6,11-12H2,(H,20,25)(H,22,27)
• InChIKey: ZRCDOBXMAUDPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-{[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.08221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0589333
• LogD (pH = 7.4): 1.0508549
• Log P: 1.0590378
• 摩尔折射率: 100.3903 cm^3
• 极化性: 37.113598 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: -1.18
• LOG S: -2.17
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3