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

• ChemBase编号: 786598
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(=O)[nH]c(c2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-14-11-17(12-18(27)22-14)20(28)25-9-7-16(8-10-25)19-23-24-21(29)26(19)13-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13H2,1H3,(H,22,27)(H,24,29)
• InChIKey: QIZLNMGYTMUQEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.371825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9791384
• LogD (pH = 7.4): 0.97872126
• Log P: 0.9791451
• 摩尔折射率: 109.8923 cm^3
• 极化性: 40.79714 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -0.62
• LOG S: -2.85
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4