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

• ChemBase编号: 854810
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2[nH]c(=O)ccc2)CC1)C)c1ccccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H23N5O3/c1-24-21(29)26(16-6-3-2-4-7-16)18(23-24)14-15-10-12-25(13-11-15)20(28)17-8-5-9-19(27)22-17/h2-9,15H,10-14H2,1H3,(H,22,27)
• InChIKey: IPUASNXCNJFVKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.568528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3153741
• LogD (pH = 7.4): 1.3128073
• Log P: 1.3154079
• 摩尔折射率: 110.0161 cm^3
• 极化性: 40.783054 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.36
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4