6-[4-(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: 510320
• 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)C1CCN(C(=O)c2[nH]c(=O)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-16-8-4-7-15(20-16)18(26)23-11-9-13(10-12-23)17-21-22-19(27)24(17)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)(H,22,27)
• InChIKey: MJNIAHMWGOMHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(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-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-{[4-(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: 9.298221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90306705
• LogD (pH = 7.4): 0.89818466
• Log P: 0.90313035
• 摩尔折射率: 100.5443 cm^3
• 极化性: 37.11361 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: -1.23
• LOG S: -2.12
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3